# ignore build dir
build/
build2/
+<<<<<<< HEAD
+build_prere/
+period_build/
+period_build2/
+build_*/
+=======
build_*/
period_*/
+>>>>>>> master
# latex files in documentation
doc/*/*.aux
bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
DIL/
compinfo
+period_build
+build_devel
+build_theta
+build_new
+build_prere/
+period_build2
--- /dev/null
+# This is the CMakeCache file.
+# For build in directory: /users2/adasko/unres
+# It was generated by CMake: /users2/adasko/apps/cmake/bin/cmake
+# You can edit this file to change values found and used by cmake.
+# If you do not want to change any of the values, simply exit the editor.
+# If you do want to change a value, simply edit, save, and exit the editor.
+# The syntax for the file is as follows:
+# KEY:TYPE=VALUE
+# KEY is the name of a variable in the cache.
+# TYPE is a hint to GUIs for the type of VALUE, DO NOT EDIT TYPE!.
+# VALUE is the current value for the KEY.
+
+########################
+# EXTERNAL cache entries
+########################
+
+
+########################
+# INTERNAL cache entries
+########################
+
+//This is the directory where this CMakeCache.txt was created
+CMAKE_CACHEFILE_DIR:INTERNAL=/users2/adasko/unres
+//Major version of cmake used to create the current loaded cache
+CMAKE_CACHE_MAJOR_VERSION:INTERNAL=2
+//Minor version of cmake used to create the current loaded cache
+CMAKE_CACHE_MINOR_VERSION:INTERNAL=8
+//Patch version of cmake used to create the current loaded cache
+CMAKE_CACHE_PATCH_VERSION:INTERNAL=12
+//Path to CMake executable.
+CMAKE_COMMAND:INTERNAL=/users2/adasko/apps/cmake/bin/cmake
+//Path to cpack program executable.
+CMAKE_CPACK_COMMAND:INTERNAL=/users2/adasko/apps/cmake/bin/cpack
+//Path to ctest program executable.
+CMAKE_CTEST_COMMAND:INTERNAL=/users2/adasko/apps/cmake/bin/ctest
+//Path to cache edit program executable.
+CMAKE_EDIT_COMMAND:INTERNAL=/users2/adasko/apps/cmake/bin/ccmake
+//Path to CMake installation.
+CMAKE_ROOT:INTERNAL=/users2/adasko/apps/cmake/share/cmake-2.8
+
--- /dev/null
+# This file is generated by cmake for dependency checking of the CMakeCache.txt file
--- /dev/null
+1 3.800 1.900 41.7 0.000 43.0 14.33 2.5 ! peptide group and dummy atom
+1 1.396 243.1 0.000 59.0 19.67 5.0 ! Cys
+2 2.103 71.3 0.850 2.500 128.0 0.033 88.0 29.33 6.2 ! Met
+1 2.997 124.6 0.000 104.0 34.67 6.8 ! Phe
+2 1.645 260.7 0.857 1.908 312.6 .00010 70.0 23.33 6.2 ! Ile
+2 1.782 638.3 2.360 2.086 160.4 0.409 70.0 23.33 6.3 ! Leu
+1 1.488 294.4 0.000 56.0 18.67 5.8 ! Val
+2 3.368 123.1 0.000 3.686 129.1 .00049 143.0 47.67 7.2 ! Trp
+1 3.362 113.2 0.000 120.0 40.00 6.9 ! Tyr
+1 0.778 353.0 0.000 28.0 9.33 4.6 ! Ala
+0 14.0 0.00 3.8 ! Gly
+1 1.480 295.8 0.000 58.0 19.33 5.6 ! Thr
+1 1.311 269.6 0.000 44.0 14.67 4.8 ! Ser
+3 2.125 147.9 2.125 2.424 138.9 .0333 2.776 383.8 0.000 85.0 28.33 6.1 ! Gln
+1 2.008 161.4 0.000 71.0 23.67 5.7 ! Asn
+3 2.093 131.2 1.943 2.425 146.5 .0263 2.784 479.3 0.784 85.0 28.33 6.1 ! Glu
+1 2.030 160.2 0.000 71.0 23.67 5.6 ! Asp
+1 2.739 134.5 0.000 95.0 31.67 6.2 ! His
+3 2.644 48.8 1.707 3.433 34.8 .00123 4.080 899.9 1.175 114.0 38.00 6.8 ! Arg
+3 2.379 99.0 1.974 2.704 157.5 0.546 3.073 164.7 0.055 86.0 28.67 6.3 ! Lys
+1 1.422 605.2 0.000 71.0 23.67 5.6 ! Pro
+2 2.142 71.3 0.850 2.500 128.0 0.033 135.0 45.00 6.2 ! SeMet
+1 3.799 124.6 0.000 149.0 49.67 7.2 ! Dap(Bz)
+1 0.743 353.00 0.000 42.0 14.00 4.7 ! Aib
+1 1.210 353.00 0.000 42.0 14.00 5.6 ! Abu
+
--- /dev/null
+3.800 1.900 500.00 43.0 14.33 5.0 ! peptide group and dummy
+1.237 500.00 59.0 19.67 5.0 ! Cys
+2.142 500.00 88.0 29.33 6.2 ! Met
+2.299 500.00 104.0 34.67 6.8 ! Phe
+1.776 500.00 70.0 23.33 6.2 ! Ile
+1.939 500.00 70.0 23.33 6.3 ! Leu
+1.410 500.00 56.0 18.67 5.8 ! Val
+2.605 500.00 143.0 47.67 7.2 ! Trp
+2.484 500.00 120.0 40.00 6.9 ! Tyr
+0.743 500.00 28.0 9.33 4.6 ! Ala
+0.000 500.00 14.0 0.00 3.8 ! Gly
+1.393 500.00 58.0 19.33 5.6 ! Thr
+1.150 500.00 44.0 14.67 4.8 ! Ser
+2.240 500.00 85.0 28.33 6.1 ! Glu
+1.684 500.00 71.0 23.67 5.7 ! Asn
+2.254 500.00 85.0 28.33 6.1 ! Glu
+1.709 500.00 71.0 23.67 5.6 ! Asp
+2.113 500.00 95.0 31.67 6.2 ! His
+3.020 500.00 114.0 38.00 6.8 ! Arg
+2.541 500.00 86.0 28.67 6.3 ! Lys
+1.345 500.00 71.0 23.67 5.6 ! Pro
+2.142 500.00 135.0 45.00 6.2 ! SeMet
+3.799 500.00 149.0 49.67 7.2 ! Dap(Bz)
+0.743 500.00 42.0 14.00 4.7 ! Aib
+1.210 500.00 42.0 14.00 5.6 ! Abu
2 10 4 4 6 4
-1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3
Gppreg
4.58415E+01
1.05721E+03
--- /dev/null
+20
+1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2 3 11 10
+4 0 *********** SCCC-cys-cys
+ 1 -4.55603E-01 9.65298E-01
+ 2 1.95846E-01 3.64979E-02
+ 3 1.27866E-01 -3.36766E-02
+ 4 -7.49954E-02 5.32498E-02
+4 0 *********** SCCC-cys-met
+ 1 -4.71114E-01 7.60987E-01
+ 2 2.41181E-01 -1.03322E-01
+ 3 1.43073E-01 -2.21854E-02
+ 4 -2.93892E-02 1.08616E-02
+4 0 *********** SCCC-cys-phe
+ 1 -5.43396E-01 7.51679E-01
+ 2 2.52192E-01 -7.71157E-02
+ 3 1.40708E-01 -3.86572E-02
+ 4 -4.11594E-02 2.05621E-02
+4 0 *********** SCCC-cys-ile
+ 1 -4.15806E-01 8.73796E-01
+ 2 2.29085E-01 -1.02595E-01
+ 3 1.21883E-01 -9.13890E-03
+ 4 -2.22851E-02 1.91175E-02
+4 0 *********** SCCC-cys-leu
+ 1 -5.26311E-01 7.03011E-01
+ 2 2.80452E-01 -1.19168E-01
+ 3 1.34515E-01 -3.58673E-02
+ 4 -2.40376E-02 9.69179E-03
+4 0 *********** SCCC-cys-val
+ 1 -4.50652E-01 8.05820E-01
+ 2 2.48129E-01 -1.17441E-01
+ 3 1.28793E-01 -1.49132E-02
+ 4 -1.99449E-02 1.32748E-02
+4 0 *********** SCCC-cys-trp
+ 1 -4.95125E-01 8.17010E-01
+ 2 2.15768E-01 -6.24687E-02
+ 3 1.40598E-01 -2.33209E-02
+ 4 -4.46050E-02 1.94235E-02
+4 0 *********** SCCC-cys-tyr
+ 1 -5.34800E-01 7.50959E-01
+ 2 2.51394E-01 -8.01634E-02
+ 3 1.41953E-01 -3.79765E-02
+ 4 -4.01579E-02 2.01270E-02
+4 0 *********** SCCC-cys-ala
+ 1 -4.83889E-01 6.03960E-01
+ 2 2.55589E-01 -1.33319E-01
+ 3 1.49137E-01 -5.00761E-02
+ 4 -2.06741E-02 1.06316E-03
+4 0 *********** SCCC-cys-gly
+ 1 1.20094E+00 2.04058E-01
+ 2 -2.22725E-01 3.56473E-02
+ 3 3.83425E-02 1.81060E-02
+ 4 2.28548E-02 8.61259E-02
+4 0 *********** SCCC-cys-thr
+ 1 -3.77258E-01 7.85308E-01
+ 2 1.49953E-01 -7.25764E-03
+ 3 1.49630E-01 -3.22510E-02
+ 4 -4.07046E-02 2.90824E-02
+4 0 *********** SCCC-cys-ser
+ 1 -4.81540E-01 1.07811E+00
+ 2 2.09279E-01 9.45944E-02
+ 3 9.23704E-02 -2.88524E-02
+ 4 -1.02030E-01 6.70852E-02
+4 0 *********** SCCC-cys-gln
+ 1 -3.87554E-01 9.02705E-01
+ 2 1.74805E-01 -3.32422E-02
+ 3 1.45982E-01 -1.62072E-02
+ 4 -5.27937E-02 2.83693E-02
+4 0 *********** SCCC-cys-asn
+ 1 -3.70700E-01 9.94732E-01
+ 2 1.34714E-01 1.19083E-01
+ 3 1.16032E-01 -5.44814E-02
+ 4 -8.00815E-02 6.18519E-02
+4 0 *********** SCCC-cys-glu
+ 1 -4.29864E-01 9.28142E-01
+ 2 2.02016E-01 -2.67383E-02
+ 3 1.35661E-01 -2.12449E-02
+ 4 -5.61243E-02 3.68305E-02
+4 0 *********** SCCC-cys-asp
+ 1 -2.52349E-01 1.04564E+00
+ 2 7.83457E-02 9.28812E-02
+ 3 1.44901E-01 -1.95968E-02
+ 4 -9.85960E-02 4.74697E-02
+4 0 *********** SCCC-cys-his
+ 1 -4.66699E-01 1.01960E+00
+ 2 1.98413E-01 2.61999E-02
+ 3 1.09956E-01 -8.07657E-03
+ 4 -7.45758E-02 4.28546E-02
+4 0 *********** SCCC-cys-arg
+ 1 -4.30417E-01 7.40954E-01
+ 2 2.24651E-01 -1.22910E-01
+ 3 1.50932E-01 -2.40954E-02
+ 4 -2.74423E-02 8.27042E-03
+4 0 *********** SCCC-cys-lys
+ 1 -4.67892E-01 6.80128E-01
+ 2 2.62052E-01 -1.43745E-01
+ 3 1.37999E-01 -3.02356E-02
+ 4 -1.46706E-02 2.84023E-03
+4 0 *********** SCCC-cys-pro
+ 1 -7.02091E-01 1.00140E+00
+ 2 2.07932E-01 1.73568E-01
+ 3 1.52497E-01 4.91816E-02
+ 4 -1.66631E-01 -4.06736E-02
+4 0 *********** SCCC-met-cys
+ 1 -4.42033E-01 5.40221E-01
+ 2 -7.19269E-02 -5.83381E-02
+ 3 5.06300E-02 5.91374E-03
+ 4 -3.06477E-02 7.69493E-03
+4 0 *********** SCCC-met-met
+ 1 -3.80151E-01 4.08235E-01
+ 2 -1.32467E-02 -2.03466E-02
+ 3 2.32344E-02 1.47494E-02
+ 4 -2.18032E-02 -1.81317E-03
+4 0 *********** SCCC-met-phe
+ 1 -4.12081E-01 3.97153E-01
+ 2 -1.01234E-02 -2.48314E-02
+ 3 2.61280E-02 1.71898E-02
+ 4 -2.43607E-02 -2.72779E-03
+4 0 *********** SCCC-met-ile
+ 1 -3.70397E-01 4.83444E-01
+ 2 -3.81252E-02 -2.93627E-02
+ 3 2.84816E-02 6.10235E-03
+ 4 -2.03401E-02 3.65369E-03
+4 0 *********** SCCC-met-leu
+ 1 -3.84551E-01 3.68011E-01
+ 2 4.38518E-03 -1.18971E-02
+ 3 2.00069E-02 1.65791E-02
+ 4 -2.13427E-02 -2.57694E-03
+4 0 *********** SCCC-met-val
+ 1 -3.71389E-01 4.38942E-01
+ 2 -2.05676E-02 -2.22868E-02
+ 3 2.41561E-02 1.09053E-02
+ 4 -2.05373E-02 8.06848E-04
+4 0 *********** SCCC-met-trp
+ 1 -4.10891E-01 4.37976E-01
+ 2 -2.77981E-02 -3.48201E-02
+ 3 3.03730E-02 1.46661E-02
+ 4 -2.46401E-02 -1.20686E-03
+4 0 *********** SCCC-met-tyr
+ 1 -4.08076E-01 3.97592E-01
+ 2 -1.01833E-02 -2.39038E-02
+ 3 2.57854E-02 1.69156E-02
+ 4 -2.41161E-02 -2.56675E-03
+4 0 *********** SCCC-met-ala
+ 1 -3.54616E-01 3.02973E-01
+ 2 2.16168E-02 -3.67977E-04
+ 3 1.45739E-02 1.81415E-02
+ 4 -1.79436E-02 -3.96459E-03
+4 0 *********** SCCC-met-gly
+ 1 7.05567E-01 3.10084E-01
+ 2 1.25016E-01 2.75261E-02
+ 3 4.64330E-02 4.30485E-02
+ 4 7.31928E-04 3.22684E-02
+4 0 *********** SCCC-met-thr
+ 1 -3.77492E-01 4.31285E-01
+ 2 -3.91945E-02 -3.09277E-02
+ 3 2.78681E-02 1.16254E-02
+ 4 -2.06920E-02 -1.15606E-03
+4 0 *********** SCCC-met-ser
+ 1 -4.77373E-01 6.03159E-01
+ 2 -9.65197E-02 -8.07901E-02
+ 3 6.83339E-02 4.71440E-04
+ 4 -3.56763E-02 1.68021E-02
+4 0 *********** SCCC-met-gln
+ 1 -3.89750E-01 5.00505E-01
+ 2 -5.57875E-02 -4.01181E-02
+ 3 3.61437E-02 7.13884E-03
+ 4 -2.44424E-02 3.20141E-03
+4 0 *********** SCCC-met-asn
+ 1 -4.37272E-01 5.59017E-01
+ 2 -9.01724E-02 -6.36490E-02
+ 3 5.60663E-02 1.24581E-03
+ 4 -2.96767E-02 1.05188E-02
+4 0 *********** SCCC-met-glu
+ 1 -4.09213E-01 5.16766E-01
+ 2 -5.89015E-02 -4.48149E-02
+ 3 4.07367E-02 6.19682E-03
+ 4 -2.66186E-02 5.34112E-03
+4 0 *********** SCCC-met-asp
+ 1 -3.89525E-01 5.77519E-01
+ 2 -1.02402E-01 -5.64349E-02
+ 3 5.16894E-02 -3.22193E-03
+ 4 -2.65854E-02 1.07219E-02
+4 0 *********** SCCC-met-his
+ 1 -4.50410E-01 5.61700E-01
+ 2 -7.85717E-02 -6.63989E-02
+ 3 5.36455E-02 3.90730E-03
+ 4 -3.01252E-02 9.50125E-03
+4 0 *********** SCCC-met-arg
+ 1 -3.57078E-01 3.96667E-01
+ 2 -8.94391E-03 -1.59360E-02
+ 3 2.05189E-02 1.44722E-02
+ 4 -1.99195E-02 -1.46327E-03
+4 0 *********** SCCC-met-lys
+ 1 -3.54616E-01 3.55248E-01
+ 2 8.91179E-03 -7.06650E-03
+ 3 1.62862E-02 1.57910E-02
+ 4 -1.82233E-02 -2.25638E-03
+4 0 *********** SCCC-met-pro
+ 1 -6.09554E-01 5.47230E-01
+ 2 -6.90890E-02 -1.30340E-01
+ 3 6.56985E-02 3.67062E-02
+ 4 -4.53500E-02 -1.31158E-02
+4 0 *********** SCCC-phe-cys
+ 1 -4.62579E-01 4.10888E-01
+ 2 -2.26015E-01 -1.46696E-01
+ 3 -1.94976E-02 -1.11131E-01
+ 4 -5.01894E-02 -1.27132E-02
+4 0 *********** SCCC-phe-met
+ 1 -3.78872E-01 2.75711E-01
+ 2 -1.59495E-01 -4.07052E-02
+ 3 -7.52546E-02 -9.37566E-02
+ 4 -2.65095E-02 -3.99488E-02
+4 0 *********** SCCC-phe-phe
+ 1 -4.00143E-01 2.57150E-01
+ 2 -1.51048E-01 -5.67289E-02
+ 3 -7.24239E-02 -9.40932E-02
+ 4 -3.19414E-02 -3.87639E-02
+4 0 *********** SCCC-phe-ile
+ 1 -3.88149E-01 3.52969E-01
+ 2 -1.93576E-01 -5.53308E-02
+ 3 -6.39139E-02 -9.09914E-02
+ 4 -2.47252E-02 -2.93166E-02
+4 0 *********** SCCC-phe-leu
+ 1 -3.70079E-01 2.35036E-01
+ 2 -1.45513E-01 -2.07186E-02
+ 3 -9.01374E-02 -9.11654E-02
+ 4 -2.56875E-02 -4.08861E-02
+4 0 *********** SCCC-phe-val
+ 1 -3.77876E-01 3.07980E-01
+ 2 -1.74240E-01 -3.92289E-02
+ 3 -7.45993E-02 -9.02785E-02
+ 4 -2.30187E-02 -3.49072E-02
+4 0 *********** SCCC-phe-trp
+ 1 -4.12306E-01 2.98390E-01
+ 2 -1.65326E-01 -7.91134E-02
+ 3 -5.53723E-02 -9.47400E-02
+ 4 -3.33398E-02 -3.58108E-02
+4 0 *********** SCCC-phe-tyr
+ 1 -3.97064E-01 2.58593E-01
+ 2 -1.52086E-01 -5.41079E-02
+ 3 -7.35758E-02 -9.43540E-02
+ 4 -3.15097E-02 -3.87731E-02
+4 0 *********** SCCC-phe-ala
+ 1 -3.36157E-01 1.77519E-01
+ 2 -1.17424E-01 9.69066E-03
+ 3 -1.01062E-01 -8.78362E-02
+ 4 -2.22926E-02 -4.51096E-02
+4 0 *********** SCCC-phe-gly
+ 1 6.01182E-01 3.73727E-01
+ 2 3.30566E-01 4.52419E-02
+ 3 1.00750E-01 -6.31009E-02
+ 4 3.63753E-04 3.44768E-02
+4 0 *********** SCCC-phe-thr
+ 1 -3.95492E-01 3.00352E-01
+ 2 -1.60716E-01 -8.77644E-02
+ 3 -4.19793E-02 -9.88401E-02
+ 4 -2.69269E-02 -3.01506E-02
+4 0 *********** SCCC-phe-ser
+ 1 -5.09102E-01 4.86450E-01
+ 2 -2.67160E-01 -2.00589E-01
+ 3 1.62078E-02 -1.17665E-01
+ 4 -6.48941E-02 1.30471E-02
+4 0 *********** SCCC-phe-gln
+ 1 -4.13035E-01 3.70012E-01
+ 2 -1.99598E-01 -9.56424E-02
+ 3 -4.25024E-02 -1.02604E-01
+ 4 -3.86357E-02 -2.84432E-02
+4 0 *********** SCCC-phe-asn
+ 1 -4.74125E-01 4.37822E-01
+ 2 -2.34663E-01 -1.77057E-01
+ 3 4.97599E-04 -1.14090E-01
+ 4 -5.52800E-02 -2.01378E-03
+4 0 *********** SCCC-phe-glu
+ 1 -4.28227E-01 3.85340E-01
+ 2 -2.11873E-01 -1.05524E-01
+ 3 -4.15752E-02 -1.04415E-01
+ 4 -4.19641E-02 -2.34032E-02
+4 0 *********** SCCC-phe-asp
+ 1 -4.43901E-01 4.61468E-01
+ 2 -2.41169E-01 -1.58233E-01
+ 3 -2.36848E-03 -1.19346E-01
+ 4 -6.11572E-02 -6.37633E-03
+4 0 *********** SCCC-phe-his
+ 1 -4.75995E-01 4.33527E-01
+ 2 -2.35847E-01 -1.59983E-01
+ 3 -5.89940E-03 -1.10557E-01
+ 4 -4.73175E-02 -7.16909E-03
+4 0 *********** SCCC-phe-arg
+ 1 -3.59730E-01 2.67583E-01
+ 2 -1.52185E-01 -2.40627E-02
+ 3 -8.10757E-02 -8.94407E-02
+ 4 -2.49723E-02 -4.03733E-02
+4 0 *********** SCCC-phe-lys
+ 1 -3.46674E-01 2.28404E-01
+ 2 -1.39061E-01 -1.64743E-03
+ 3 -9.34945E-02 -8.62849E-02
+ 4 -1.92633E-02 -4.11896E-02
+4 0 *********** SCCC-phe-pro
+ 1 -6.17241E-01 4.52603E-01
+ 2 -1.85757E-01 -3.00525E-01
+ 3 7.35871E-02 -1.20146E-01
+ 4 -4.20338E-02 -8.11095E-02
+4 0 *********** SCCC-ile-cys
+ 1 -6.04603E-01 6.22953E-01
+ 2 -1.07202E-01 -9.11979E-02
+ 3 1.80581E-01 -5.32300E-02
+ 4 -5.33906E-02 2.69991E-02
+4 0 *********** SCCC-ile-met
+ 1 -4.98356E-01 4.32072E-01
+ 2 -8.68054E-03 -1.44039E-02
+ 3 9.97463E-02 -3.66053E-02
+ 4 -2.99125E-02 -1.76010E-03
+4 0 *********** SCCC-ile-phe
+ 1 -5.36203E-01 4.14006E-01
+ 2 -8.15075E-03 -1.25844E-02
+ 3 1.12158E-01 -3.54614E-02
+ 4 -3.86935E-02 -3.72408E-03
+4 0 *********** SCCC-ile-ile
+ 1 -4.98343E-01 5.32806E-01
+ 2 -4.01467E-02 -3.69391E-02
+ 3 1.01120E-01 -5.31072E-02
+ 4 -2.39305E-02 1.25986E-02
+4 0 *********** SCCC-ile-leu
+ 1 -4.98957E-01 3.77555E-01
+ 2 1.41813E-02 5.96541E-03
+ 3 9.45394E-02 -4.12774E-02
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+ 2 -3.01175E-01 7.29295E-02
+ 3 -1.45616E-02 -3.71859E-02
+ 4 -2.09997E-02 8.33643E-02
+4 0 *********** CCCS-met-val
+ 1 -6.85812E-01 6.09897E-02
+ 2 -2.24886E-01 -1.19862E-02
+ 3 1.67065E-02 -8.80205E-02
+ 4 -3.09468E-02 6.03288E-02
+4 0 *********** CCCS-met-trp
+ 1 -7.04443E-01 9.44303E-02
+ 2 -8.35085E-02 3.90069E-02
+ 3 -6.82070E-02 -4.74457E-02
+ 4 3.89369E-02 4.52790E-02
+4 0 *********** CCCS-met-tyr
+ 1 -6.48983E-01 7.76534E-02
+ 2 -7.60514E-02 1.00872E-01
+ 3 -9.86517E-02 -3.30396E-02
+ 4 5.61998E-02 5.41831E-02
+4 0 *********** CCCS-met-ala
+ 1 -4.83644E-01 -5.25651E-03
+ 2 -2.57531E-01 -2.26794E-01
+ 3 5.53271E-02 -1.77366E-02
+ 4 -6.24025E-02 -6.47984E-02
+4 0 *********** CCCS-met-gly
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+ 2 0.00000E+00 0.00000E+00
+ 3 0.00000E+00 0.00000E+00
+ 4 0.00000E+00 0.00000E+00
+4 0 *********** CCCS-met-thr
+ 1 -7.50182E-01 -7.13862E-03
+ 2 -1.48158E-01 -9.85241E-02
+ 3 1.94110E-02 -7.67674E-02
+ 4 -4.58864E-02 1.16702E-02
+4 0 *********** CCCS-met-ser
+ 1 -1.07466E+00 -7.84380E-01
+ 2 2.10572E-01 1.30160E-01
+ 3 1.52089E-01 -2.05490E-01
+ 4 -2.60098E-03 2.08907E-02
+4 0 *********** CCCS-met-gln
+ 1 -7.74784E-01 -9.34274E-02
+ 2 -2.29268E-02 -1.00496E-01
+ 3 -3.94836E-02 -1.04385E-01
+ 4 -1.86197E-02 2.35040E-02
+4 0 *********** CCCS-met-asn
+ 1 -8.44036E-01 -5.57180E-01
+ 2 1.78936E-01 -2.85897E-02
+ 3 6.62377E-02 -9.25476E-02
+ 4 4.13624E-02 4.11267E-02
+4 0 *********** CCCS-met-glu
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+ 2 -4.11801E-02 -8.11488E-02
+ 3 -5.44869E-02 -1.09475E-01
+ 4 -1.65591E-02 1.37735E-02
+4 0 *********** CCCS-met-asp
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+ 2 1.82784E-01 9.07202E-03
+ 3 7.49978E-02 -1.06031E-01
+ 4 4.70710E-02 3.33531E-02
+4 0 *********** CCCS-met-his
+ 1 -8.21352E-01 -5.34210E-01
+ 2 1.69094E-01 3.83050E-03
+ 3 1.30048E-01 -7.46808E-02
+ 4 4.58805E-02 -1.08123E-02
+4 0 *********** CCCS-met-arg
+ 1 -5.77822E-01 1.50675E-01
+ 2 -1.54964E-01 6.02103E-02
+ 3 -3.15758E-02 -4.90978E-02
+ 4 -4.68353E-03 3.30582E-02
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+ 2 -2.33587E-01 4.70035E-02
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+ 4 -4.26733E-03 4.46749E-02
+4 0 *********** CCCS-met-pro
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+ 3 -1.15299E-01 -4.69122E-01
+ 4 -4.85505E-02 7.85129E-02
+4 0 *********** CCCS-phe-cys
+ 1 -9.12821E-01 -3.77321E-01
+ 2 5.08327E-02 -9.85651E-02
+ 3 1.43259E-01 -1.00092E-01
+ 4 -3.00755E-02 4.69906E-02
+4 0 *********** CCCS-phe-met
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+ 2 -1.77008E-01 -6.12113E-03
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+ 4 -2.52265E-03 4.90769E-02
+4 0 *********** CCCS-phe-phe
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+ 2 -9.79301E-02 1.28721E-01
+ 3 -1.13137E-01 -4.57718E-02
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+ 1 -7.81793E-01 6.96795E-02
+ 2 -2.22359E-01 -3.45911E-02
+ 3 2.71752E-02 -1.44893E-01
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+4 0 *********** CCCS-phe-leu
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+ 2 -3.41532E-01 1.18849E-01
+ 3 -3.47587E-02 -5.97313E-02
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+4 0 *********** CCCS-phe-val
+ 1 -6.92182E-01 1.14383E-01
+ 2 -2.74014E-01 3.81588E-03
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+ 4 -1.19473E-02 6.27734E-02
+4 0 *********** CCCS-phe-trp
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+ 2 -1.05461E-01 5.39577E-02
+ 3 -7.20510E-02 -6.44354E-02
+ 4 4.74478E-02 4.36588E-02
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+ 1 -6.55805E-01 1.10372E-01
+ 2 -8.64232E-02 1.23200E-01
+ 3 -1.09276E-01 -4.46766E-02
+ 4 6.11438E-02 4.92978E-02
+4 0 *********** CCCS-phe-ala
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+ 2 -3.17716E-01 -2.32467E-01
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+ 4 -4.40483E-02 -4.39782E-02
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+ 2 0.00000E+00 0.00000E+00
+ 3 0.00000E+00 0.00000E+00
+ 4 0.00000E+00 0.00000E+00
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+ 2 -2.00158E-01 -1.03471E-01
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+ 4 -3.12385E-02 2.81603E-02
+4 0 *********** CCCS-phe-ser
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+ 2 1.91507E-01 4.50295E-02
+ 3 1.90069E-01 -1.65163E-01
+ 4 -3.93849E-02 9.87696E-03
+4 0 *********** CCCS-phe-gln
+ 1 -7.94613E-01 -4.34063E-02
+ 2 -5.91753E-02 -1.15293E-01
+ 3 -2.44069E-02 -1.20060E-01
+ 4 -1.20418E-02 3.83564E-02
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+ 2 1.72085E-01 -9.29972E-02
+ 3 9.05312E-02 -6.36999E-02
+ 4 1.59051E-02 3.47806E-02
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+ 3 -4.08957E-02 -1.37569E-01
+ 4 -1.16297E-03 3.02536E-02
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+ 3 1.05089E-01 -7.20248E-02
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+4 0 *********** CCCS-phe-his
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+ 3 1.55029E-01 -5.28101E-02
+ 4 1.71628E-02 -1.43560E-02
+4 0 *********** CCCS-phe-arg
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+ 2 -1.78800E-01 8.30768E-02
+ 3 -3.94017E-02 -6.62495E-02
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+ 2 -2.61761E-01 7.37263E-02
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+ 3 -3.54154E-02 -4.99251E-01
+ 4 -9.54859E-02 1.19848E-01
+4 0 *********** CCCS-ile-cys
+ 1 -7.99072E-01 -5.88558E-01
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+4 0 *********** CCCS-ile-met
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+ 2 -1.25015E-01 -4.06714E-02
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+4 0 *********** CCCS-ile-leu
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+ 2 -3.01341E-01 -1.90859E-02
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+ 2 -8.09592E-02 1.46264E-02
+ 3 -3.45915E-02 -2.71973E-02
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+ 2 -9.94968E-02 7.16473E-02
+ 3 -5.42507E-02 -2.56544E-02
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+ 2 -1.74184E-01 -2.85022E-01
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+ 4 -7.65591E-02 -6.07851E-02
+4 0 *********** CCCS-ile-gly
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+ 2 0.00000E+00 0.00000E+00
+ 3 0.00000E+00 0.00000E+00
+ 4 0.00000E+00 0.00000E+00
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+ 2 -9.51584E-02 -1.29410E-01
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+ 2 2.52325E-01 2.10757E-01
+ 3 1.03093E-01 -2.16366E-01
+ 4 1.74220E-02 8.41007E-03
+4 0 *********** CCCS-ile-gln
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+ 2 -1.50381E-01 1.57574E-02
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+4 0 *********** CCCS-val-asn
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+ 3 -9.69848E-02 -4.24221E-02
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+ 3 0.00000E+00 0.00000E+00
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+4 0 *********** CCCS-pro-phe
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+4 0 *********** CCCS-pro-leu
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+4 0 *********** CCCS-pro-trp
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+4 0 *********** CCCS-pro-tyr
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+4 0 *********** CCCS-pro-his
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+ 3 6.52651E-03 -6.39895E-02
+ 4 4.58964E-02 -2.81111E-02
+4 0 *********** SCCS-arg-met
+ 1 3.53757E-01 -7.83721E-02
+ 2 -5.05327E-02 -3.53860E-02
+ 3 -2.23256E-02 -8.98578E-03
+ 4 -7.23374E-03 -1.07788E-02
+4 0 *********** SCCS-arg-phe
+ 1 3.49698E-01 -1.42041E-01
+ 2 -5.78637E-02 1.33073E-02
+ 3 -3.96744E-02 1.13751E-02
+ 4 -2.68967E-02 -6.88529E-03
+4 0 *********** SCCS-arg-ile
+ 1 4.26213E-01 -4.48649E-02
+ 2 -4.21672E-02 -6.42310E-02
+ 3 -2.25076E-02 -2.02787E-02
+ 4 5.51533E-03 -2.68091E-02
+4 0 *********** SCCS-arg-leu
+ 1 3.31689E-01 -1.79217E-01
+ 2 -1.02750E-01 1.43590E-02
+ 3 -4.89729E-02 -1.11282E-02
+ 4 -5.22584E-02 -6.73114E-03
+4 0 *********** SCCS-arg-val
+ 1 4.01014E-01 -9.47134E-02
+ 2 -7.88450E-02 -5.46381E-02
+ 3 -3.42643E-02 -1.56198E-02
+ 4 -8.53573E-03 -3.14686E-02
+4 0 *********** SCCS-arg-trp
+ 1 3.77877E-01 -8.81707E-02
+ 2 -3.52631E-02 -4.05910E-02
+ 3 -2.28127E-02 3.00764E-03
+ 4 -6.61293E-03 -4.39263E-03
+4 0 *********** SCCS-arg-tyr
+ 1 3.39202E-01 -1.48287E-01
+ 2 -5.09901E-02 1.29384E-02
+ 3 -3.12958E-02 1.89707E-02
+ 4 -2.79499E-02 4.51563E-03
+4 0 *********** SCCS-arg-ala
+ 1 3.27350E-01 -4.65648E-04
+ 2 -9.34329E-02 -7.20440E-02
+ 3 1.54437E-02 -5.41022E-02
+ 4 1.50233E-02 -4.27157E-02
+4 0 *********** SCCS-arg-gly
+ 1 0.00000E+00 0.00000E+00
+ 2 0.00000E+00 0.00000E+00
+ 3 0.00000E+00 0.00000E+00
+ 4 0.00000E+00 0.00000E+00
+4 0 *********** SCCS-arg-thr
+ 1 4.16188E-01 -3.96263E-02
+ 2 -3.05151E-02 -8.98761E-02
+ 3 -2.15470E-02 -1.76025E-02
+ 4 1.75198E-03 -2.62010E-02
+4 0 *********** SCCS-arg-ser
+ 1 5.40146E-01 1.60164E-01
+ 2 8.56227E-02 -9.98365E-02
+ 3 7.71265E-02 -9.15047E-02
+ 4 8.31182E-02 -6.66454E-03
+4 0 *********** SCCS-arg-gln
+ 1 4.17829E-01 -5.23332E-02
+ 2 -2.02148E-02 -7.96567E-02
+ 3 -1.86421E-02 -2.05454E-02
+ 4 -1.04838E-02 -2.17097E-02
+4 0 *********** SCCS-arg-asn
+ 1 4.80883E-01 2.07288E-01
+ 2 7.02761E-02 -8.66131E-02
+ 3 9.76470E-02 1.62622E-02
+ 4 1.65610E-02 4.60411E-02
+4 0 *********** SCCS-arg-glu
+ 1 4.40522E-01 -8.51300E-02
+ 2 -2.89210E-02 -8.43066E-02
+ 3 -3.20608E-02 -2.20732E-02
+ 4 -1.69003E-02 -2.84614E-02
+4 0 *********** SCCS-arg-asp
+ 1 5.04984E-01 2.16997E-01
+ 2 7.50359E-02 -7.60829E-02
+ 3 8.80974E-02 1.85290E-02
+ 4 2.88681E-02 5.98583E-02
+4 0 *********** SCCS-arg-his
+ 1 4.58552E-01 2.17691E-01
+ 2 7.71597E-02 -6.47595E-02
+ 3 7.36474E-02 3.91082E-02
+ 4 2.24069E-02 6.55631E-02
+4 0 *********** SCCS-arg-arg
+ 1 3.17884E-01 -1.55971E-01
+ 2 -6.93383E-02 -8.30403E-03
+ 3 -2.72502E-02 7.38191E-03
+ 4 -1.98515E-02 -8.58105E-03
+4 0 *********** SCCS-arg-lys
+ 1 2.94370E-01 -1.55508E-01
+ 2 -8.09118E-02 4.41482E-03
+ 3 -2.38380E-02 -4.36194E-04
+ 4 -2.67591E-02 -3.07623E-03
+4 0 *********** SCCS-arg-pro
+ 1 4.93755E-01 1.94671E-01
+ 2 1.71186E-01 -8.91925E-02
+ 3 6.69637E-02 -5.68402E-02
+ 4 9.32563E-02 2.49224E-02
+4 0 *********** SCCS-lys-cys
+ 1 5.93637E-01 1.04087E-01
+ 2 8.60939E-03 -2.48690E-01
+ 3 1.00929E-01 -3.66544E-02
+ 4 8.48823E-03 1.28443E-02
+4 0 *********** SCCS-lys-met
+ 1 4.19430E-01 -9.45382E-02
+ 2 -1.73812E-01 -5.18851E-02
+ 3 -1.23521E-02 -1.82211E-02
+ 4 1.71650E-02 7.00269E-03
+4 0 *********** SCCS-lys-phe
+ 1 4.05854E-01 -1.52236E-01
+ 2 -1.83981E-01 5.43363E-02
+ 3 -4.01237E-02 -2.99043E-02
+ 4 1.69326E-02 -1.75676E-02
+4 0 *********** SCCS-lys-ile
+ 1 5.11302E-01 -6.84253E-02
+ 2 -1.73310E-01 -1.33269E-01
+ 3 -7.38912E-03 -3.75648E-02
+ 4 1.06053E-02 1.21083E-02
+4 0 *********** SCCS-lys-leu
+ 1 3.68681E-01 -2.04273E-01
+ 2 -2.82440E-01 6.06387E-02
+ 3 -3.11424E-02 -2.11212E-02
+ 4 2.68833E-02 -6.60880E-03
+4 0 *********** SCCS-lys-val
+ 1 4.66384E-01 -1.32438E-01
+ 2 -2.51764E-01 -1.04951E-01
+ 3 -2.44270E-02 -4.50107E-02
+ 4 1.81820E-02 1.12568E-02
+4 0 *********** SCCS-lys-trp
+ 1 4.62284E-01 -1.11394E-01
+ 2 -1.27965E-01 -4.37476E-02
+ 3 -7.59629E-03 -2.61331E-02
+ 4 1.23499E-02 -8.34634E-03
+4 0 *********** SCCS-lys-tyr
+ 1 3.95190E-01 -1.53017E-01
+ 2 -1.61562E-01 6.64359E-02
+ 3 -4.03208E-02 -1.81493E-02
+ 4 1.39083E-02 -2.17163E-02
+4 0 *********** SCCS-lys-ala
+ 1 3.43197E-01 -5.33229E-03
+ 2 -2.45017E-01 -1.66817E-01
+ 3 1.80786E-02 1.62145E-02
+ 4 4.71477E-03 2.23686E-02
+4 0 *********** SCCS-lys-gly
+ 1 0.00000E+00 0.00000E+00
+ 2 0.00000E+00 0.00000E+00
+ 3 0.00000E+00 0.00000E+00
+ 4 0.00000E+00 0.00000E+00
+4 0 *********** SCCS-lys-thr
+ 1 5.08714E-01 -7.02501E-02
+ 2 -1.65888E-01 -1.67768E-01
+ 3 -8.46236E-03 -4.49925E-02
+ 4 5.11848E-03 1.53504E-02
+4 0 *********** SCCS-lys-ser
+ 1 6.66779E-01 1.85446E-01
+ 2 1.05165E-01 -3.11994E-01
+ 3 1.85471E-01 -3.31472E-02
+ 4 2.66693E-02 8.10383E-03
+4 0 *********** SCCS-lys-gln
+ 1 5.14197E-01 -7.03192E-02
+ 2 -1.20402E-01 -1.49961E-01
+ 3 1.55007E-02 -6.07030E-02
+ 4 1.40581E-02 8.34558E-04
+4 0 *********** SCCS-lys-asn
+ 1 5.96174E-01 2.14942E-01
+ 2 1.61615E-01 -2.48920E-01
+ 3 9.87628E-02 5.68328E-02
+ 4 4.13750E-02 -1.46832E-02
+4 0 *********** SCCS-lys-glu
+ 1 5.42539E-01 -1.13554E-01
+ 2 -1.62501E-01 -1.45900E-01
+ 3 -2.64756E-03 -7.16020E-02
+ 4 1.43699E-02 -1.54648E-03
+4 0 *********** SCCS-lys-asp
+ 1 6.29323E-01 2.29069E-01
+ 2 1.65640E-01 -2.47336E-01
+ 3 1.15160E-01 4.80810E-02
+ 4 3.50094E-02 -6.00468E-03
+4 0 *********** SCCS-lys-his
+ 1 5.64122E-01 2.42482E-01
+ 2 1.81004E-01 -1.78154E-01
+ 3 5.88946E-02 7.53375E-02
+ 4 2.06019E-02 3.69907E-04
+4 0 *********** SCCS-lys-arg
+ 1 3.75256E-01 -1.84567E-01
+ 2 -1.80690E-01 3.21784E-02
+ 3 -2.70698E-02 -2.71976E-03
+ 4 1.32207E-02 -1.26064E-02
+4 0 *********** SCCS-lys-lys
+ 1 3.42418E-01 -1.84838E-01
+ 2 -2.23634E-01 3.89768E-02
+ 3 -3.39660E-02 4.62144E-03
+ 4 1.60552E-02 -8.28990E-04
+4 0 *********** SCCS-lys-pro
+ 1 7.37156E-01 2.16273E-01
+ 2 2.48115E-01 -3.27222E-01
+ 3 2.35046E-01 1.41540E-02
+ 4 6.93851E-02 7.56463E-03
+4 0 *********** SCCS-pro-cys
+ 1 1.13780E-02 -1.23190E+00
+ 2 4.30319E-01 -1.21847E-02
+ 3 -1.90232E-01 -7.70950E-02
+ 4 4.58235E-02 1.06327E-01
+4 0 *********** SCCS-pro-met
+ 1 -1.84507E-01 -7.35658E-01
+ 2 2.87352E-01 -2.79193E-01
+ 3 -1.81757E-01 8.84524E-03
+ 4 3.74601E-02 3.79035E-03
+4 0 *********** SCCS-pro-phe
+ 1 -1.14972E-01 -8.53847E-01
+ 2 5.74763E-02 -4.44151E-01
+ 3 -9.15213E-02 1.21792E-01
+ 4 2.42959E-02 2.01774E-03
+4 0 *********** SCCS-pro-ile
+ 1 -1.03687E-01 -9.86016E-01
+ 2 3.98442E-01 -3.27663E-01
+ 3 -2.79029E-01 -7.41475E-02
+ 4 4.12773E-02 2.16419E-02
+4 0 *********** SCCS-pro-leu
+ 1 -2.05953E-01 -6.91923E-01
+ 2 2.85752E-01 -6.85504E-01
+ 3 -1.60724E-01 1.19944E-01
+ 4 -6.45520E-02 -6.42387E-02
+4 0 *********** SCCS-pro-val
+ 1 -1.85155E-01 -8.48909E-01
+ 2 5.64419E-01 -3.99767E-01
+ 3 -3.07340E-01 -7.26555E-02
+ 4 6.37718E-02 -5.04584E-02
+4 0 *********** SCCS-pro-trp
+ 1 -1.72140E-01 -9.14169E-01
+ 2 1.95891E-02 -2.67473E-01
+ 3 -1.08564E-01 1.07980E-01
+ 4 7.27866E-02 1.27050E-02
+4 0 *********** SCCS-pro-tyr
+ 1 -1.28581E-01 -8.31327E-01
+ 2 4.68794E-02 -4.34261E-01
+ 3 -7.98146E-02 1.17122E-01
+ 4 2.02865E-02 1.46850E-02
+4 0 *********** SCCS-pro-ala
+ 1 2.45019E-01 -6.34920E-01
+ 2 6.31995E-01 -2.51828E-01
+ 3 -2.36710E-01 -9.32386E-02
+ 4 6.83390E-02 -2.85267E-02
+4 0 *********** SCCS-pro-gly
+ 1 0.00000E+00 0.00000E+00
+ 2 0.00000E+00 0.00000E+00
+ 3 0.00000E+00 0.00000E+00
+ 4 0.00000E+00 0.00000E+00
+4 0 *********** SCCS-pro-thr
+ 1 -1.19482E-01 -9.21813E-01
+ 2 3.95093E-01 -2.48604E-01
+ 3 -2.12446E-01 -1.08968E-01
+ 4 3.51352E-02 4.08504E-02
+4 0 *********** SCCS-pro-ser
+ 1 9.66746E-02 -1.87464E+00
+ 2 3.34680E-01 3.71959E-01
+ 3 -1.74631E-02 -1.24877E-01
+ 4 -7.73451E-02 9.44713E-02
+4 0 *********** SCCS-pro-gln
+ 1 -1.92023E-01 -9.29464E-01
+ 2 2.35227E-01 -6.67535E-02
+ 3 -5.85362E-02 4.72724E-03
+ 4 9.18944E-02 4.08748E-02
+4 0 *********** SCCS-pro-asn
+ 1 3.87595E-01 -1.23464E+00
+ 2 2.12310E-02 4.88199E-01
+ 3 7.85162E-02 -6.75623E-02
+ 4 -3.44742E-03 4.76528E-02
+4 0 *********** SCCS-pro-glu
+ 1 -2.83068E-01 -1.01776E+00
+ 2 2.88416E-01 -2.00060E-01
+ 3 -1.28540E-01 4.60875E-03
+ 4 1.04337E-01 1.33568E-02
+4 0 *********** SCCS-pro-asp
+ 1 5.38418E-01 -1.43528E+00
+ 2 1.54838E-02 4.69489E-01
+ 3 1.64083E-01 -7.46719E-02
+ 4 -4.17517E-03 1.51138E-02
+4 0 *********** SCCS-pro-his
+ 1 4.45082E-01 -1.23950E+00
+ 2 -1.94661E-01 2.57807E-01
+ 3 -1.00110E-01 -6.75693E-02
+ 4 -7.17474E-02 5.71482E-02
+4 0 *********** SCCS-pro-arg
+ 1 -2.70182E-01 -6.77603E-01
+ 2 1.11620E-01 -3.38473E-01
+ 3 -1.12996E-01 9.27559E-02
+ 4 1.13361E-02 -5.10264E-03
+4 0 *********** SCCS-pro-lys
+ 1 -3.12404E-01 -5.56698E-01
+ 2 2.96887E-01 -4.31599E-01
+ 3 -1.84841E-01 2.85067E-02
+ 4 1.47292E-02 -1.92123E-02
+4 0 *********** SCCS-pro-pro
+ 1 4.75981E-01 -3.04401E+00
+ 2 1.03330E-01 2.29809E-01
+ 3 -2.61299E-01 -3.79309E-01
+ 4 -2.52541E-01 6.54833E-01
& chain_rep(3,maxres2+2,maxsym), nsup,nstart_sup,
& nstart_seq,
& nend_sup, chain_length,tabperm(maxperm,maxsym)
+ double precision boxxsize,boxysize,boxzsize,enecut,sscut,sss,
+ &sssgrad
+ common /box/ boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad
+
common /srutu/icall
integer icant
external icant
+ integer xshift,yshift,zshift
c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
evdw_t=0.0d0
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
c alf1=0.0D0
c alf2=0.0D0
c alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
c write (iout,*) i,j,xj,yj,zj
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
+ sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
+ sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+ if (sss.le.0.0d0) cycle
C Calculate angle-dependent terms of energy and contributions to their
C derivatives.
call sc_angular
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
if (bb(itypi,itypj).gt.0) then
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss
else
- evdw_t=evdw_t+evdwij
+ evdw_t=evdw_t+evdwij*sss
endif
ij=icant(itypi,itypj)
aux=eps1*eps2rt**2*eps3rt**2
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
+ fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
C Calculate the radial part of the gradient
gg(1)=xj*fac
gg(2)=yj*fac
gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (i.eq.1) then
+ if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1) cycle
+ else
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ &) cycle
+ endif
if (itel(i).eq.0) goto 1215
dxi=dc(1,i)
dyi=dc(2,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
+ if (j.eq.1) then
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+ & .or.itype(j+2).eq.ntyp1
+ &) cycle
+ else
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+ & .or.itype(j+2).eq.ntyp1
+ & .or.itype(j-1).eq.ntyp1
+ &) cycle
+ endif
if (itel(j).eq.0) goto 1216
ind=ind+1
iteli=itel(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+
rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
rrmij=1.0D0/rij
rij=dsqrt(rij)
rmij=1.0D0/rij
C 12/26/95 - for the evaluation of multi-body H-bonding interactions
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
ees=ees+eesij
- evdw1=evdw1+evdwij
+ evdw1=evdw1+evdwij*sss
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
C Calculate contributions to the Cartesian gradient.
C
#ifdef SPLITELE
- facvdw=-6*rrmij*(ev1+evdwij)
+ facvdw=-6*rrmij*(ev1+evdwij)*sss
facel=-3*rrmij*(el1+eesij)
fac1=fac
erij(1)=xj*rmij
gelc(l,k)=gelc(l,k)+ggg(l)
enddo
enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+C ggg(1)=facvdw*xj
+C ggg(2)=facvdw*yj
+C ggg(3)=facvdw*zj
+ if (sss.gt.0.0) then
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ else
+ ggg(1)=0.0
+ ggg(2)=0.0
+ ggg(3)=0.0
+ endif
do k=1,3
ghalf=0.5D0*ggg(k)
gvdwpp(k,i)=gvdwpp(k,i)+ghalf
enddo
enddo
#else
- facvdw=ev1+evdwij
+ facvdw=(ev1+evdwij)*sss
facel=el1+eesij
fac1=fac
fac=-3*rrmij*(facvdw+facvdw+facel)
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
+C Returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
do iint=1,nscp_gr(i)
c yj=c(2,nres+j)-yi
c zj=c(3,nres+j)-zi
C Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+C returning the jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C Finding the closest jth atom
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+C sss is scaling function for smoothing the cutoff gradient otherwise
+C the gradient would not be continuouse
+ sss=sscale(1.0d0/(dsqrt(rrij)))
+ if (sss.le.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
if (iabs(j-i) .le. 2) then
e1=scal14*e1
e2=scal14*e2
- evdw2_14=evdw2_14+e1+e2
+ evdw2_14=evdw2_14+(e1+e2)*sss
endif
evdwij=e1+e2
c write (iout,*) i,j,evdwij
- evdw2=evdw2+evdwij
+ evdw2=evdw2+evdwij*sss
if (calc_grad) then
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
- fac=-(evdwij+e1)*rrij
+ fac=-(evdwij+e1)*rrij*sss
+ fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/expon
ggg(1)=xj*fac
ggg(2)=yj*fac
ggg(3)=zj*fac
estr=0.0d0
estr1=0.0d0
do i=nnt+1,nct
- if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
- estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
- do j=1,3
- gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
- & *dc(j,i-1)/vbld(i)
- enddo
- if (energy_dec) write(iout,*)
- & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
- else
+ if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
+C estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
+C do j=1,3
+C gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
+C & *dc(j,i-1)/vbld(i)
+C enddo
+C if (energy_dec) write(iout,*)
+C & "estr1",i,vbld(i),distchainmax,
+C & gnmr1(vbld(i),-1.0d0,distchainmax)
+C else
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
+ diff = vbld(i)-vbldpDUM
+ else
diff = vbld(i)-vbldp0
c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ endif
estr=estr+diff*diff
do j=1,3
gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
enddo
- endif
-
+C endif
+C write (iout,'(a7,i5,4f7.3)')
+C & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
enddo
estr=0.5d0*AKP*estr+estr1
c
c write (*,'(a,i2)') 'EBEND ICG=',icg
c write (iout,*) ithet_start,ithet_end
do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
it=itype(i-1)
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.eq.3) then
+ y(1)=0.0D0
+ y(2)=0.0D0
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
icrc=0
y(1)=0.0D0
y(2)=0.0D0
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
icrc=0
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
if (iabs(itype(i+1)).eq.20) iblock=2
if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
theti2=0.5d0*theta(i)
-CC Ta zmina jest niewlasciwa
ityp2=ithetyp((itype(i-1)))
do k=1,nntheterm
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.eq.3) then
+ phii=0.0d0
+ ityp1=nthetyp+1
+ do k=1,nsingle
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
if (iabs(itype(i)).eq.20) then
iblock=2
c lprn=.true.
etors_d=0.0D0
do i=iphi_start,iphi_end-1
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (i.le.3) cycle
+ if ((itype(i-2).eq.ntyp1).or.itype(i-3).eq.ntyp1.or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
+ & (itype(i+1).eq.ntyp1)) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))
integer dimen1,dimen2,atom,indx
double precision buffer(dimen1,dimen2)
double precision zapas
- common /contacts_hb/ zapas(3,20,maxres,7),
- & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
- & num_cont_hb(maxres),jcont_hb(20,maxres)
+ common /contacts_hb/ zapas(3,ntyp,maxres,7),
+ & facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres),
+ & num_cont_hb(maxres),jcont_hb(ntyp,maxres)
num_kont=buffer(1,indx+26)
num_kont_old=num_cont_hb(atom)
num_cont_hb(atom)=num_kont+num_kont_old
scalar=sc
return
end
+C-----------------------------------------------------------------------
+ double precision function sscale(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscale=1.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale=0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
& eps_scp(ntyp,2),rscp(ntyp,2),eps_orig(ntyp,ntyp)
c 12/5/03 modified 09/18/03 Bond stretching parameters.
double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
+ &,vbldpDUM
integer nbondterm
common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
& aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
& distchainmax,nbondterm(ntyp)
+ &,vbldpDUM
--- /dev/null
+ double precision r_cut,rlamb
+ common /splitele/ r_cut,rlamb
vblinv=1.0D0/vbl
vblinv2=vblinv*vblinv
#ifdef CRYST_BOND
- read (ibond,*) vbldp0,akp
- do i=1,ntyp
+ read (ibond,*) vbldp0,vbldpdum,akp
+ do i=1,ntyp
nbondterm(i)=1
read (ibond,*) vbldsc0(1,i),aksc(1,i)
dsc(i) = vbldsc0(1,i)
endif
enddo
#else
- read (ibond,*) ijunk,vbldp0,akp,rjunk
+ read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i))
goto 10
else if (card(:3).eq.'TER') then
C End current chain
- ires_old=ires+1
+ ires_old=ires+2
+ itype(ires_old-1)=ntyp1
itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
do i=2,nres-1
c write (iout,*) i,itype(i)
if (itype(i).eq.ntyp1) then
+ if (itype(i+1).eq.ntyp1) then
+
c write (iout,*) "dummy",i,itype(i)
- do j=1,3
- c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
+C do j=1,3
+C c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
c c(j,i)=(c(j,i-1)+c(j,i+1))/2
- dc(j,i)=c(j,i)
- enddo
- endif
+C dc(j,i)=c(j,i)
+C enddo
+ do j=1,3
+ dcj=(c(j,i-2)-c(j,i-3))/2.0
+ c(j,i)=c(j,i-1)+dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+C endif !unres_pdb
+ else !itype(i+1).eq.ntyp1
+ do j=1,3
+ dcj=(c(j,i+3)-c(j,i+2))/2.0
+ c(j,i)=c(j,i+1)-dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+C endif !unres_pdb
+ endif !itype(i+1).eq.ntyp1
+ endif !itype.eq.ntyp1
enddo
C Calculate the CM of the last side chain.
call sccenter(ires,iii,sccor)
nres=nres+1
itype(nres)=ntyp1
do j=1,3
- dcj=c(j,nres-2)-c(j,nres-3)
+ dcj=(c(j,nres-2)-c(j,nres-3))/2.0
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
nsup=nsup-1
nstart_sup=2
do j=1,3
- dcj=c(j,4)-c(j,3)
+ dcj=(c(j,4)-c(j,3))/2.0
c(j,1)=c(j,2)-dcj
c(j,nres+1)=c(j,1)
enddo
include 'COMMON.FFIELD'
include 'COMMON.FREE'
include 'COMMON.INTERACT'
+ include "COMMON.SPLITELE"
character*320 controlcard,ucase
#ifdef MPL
include 'COMMON.INFO'
call readi(controlcard,'RESCALE',rescale_mode,2)
call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
write (iout,*) "DISTCHAINMAX",distchainmax
+C Reading the dimensions of box in x,y,z coordinates
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
call readi(controlcard,'PDBOUT',outpdb,0)
call readi(controlcard,'MOL2OUT',outmol2,0)
refstr=(index(controlcard,'REFSTR').gt.0)
& nsup,nstart_sup,nstart_seq,
& chain_length,iprzes,tabperm(maxperm,maxsym),nperm
common /from_zscore/ nz_start,nz_end,iz_sc
+ double precision boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad
+ common /box/ boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad
& gvdwc(3,maxres),gelc(3,maxres),gelc_long(3,maxres),
& gvdwpp(3,maxres),gvdwc_scpp(3,maxres),
& gradx_scp(3,maxres),gvdwc_scp(3,maxres),ghpbx(3,maxres),
- & ghpbc(3,maxres),gloc(maxvar,2),gradcorr(3,maxres),
+ & ghpbc(3,maxres),gloc(0:maxvar,2),gradcorr(3,maxres),
& gradcorr_long(3,maxres),gradcorr5_long(3,maxres),
& gradcorr6_long(3,maxres),gcorr6_turn_long(3,maxres),
& gradxorr(3,maxres),gradcorr5(3,maxres),gradcorr6(3,maxres),
& rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(ntyp,2),
& rscp(ntyp,2)
c 12/5/03 modified 09/18/03 Bond stretching parameters.
- double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
+ double precision vbldp0,vbldpDUM,
+ & vbldsc0,akp,aksc,abond0,distchainmax
integer nbondterm
- common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
+ common /stretch/ vbldp0,vbldpDUM,
+ & vbldsc0(maxbondterm,ntyp),akp,
& aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
& distchainmax,nbondterm(ntyp)
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
- parameter (maxres=1200)
+ parameter (maxres=800)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
parameter (maxcont=12*maxres)
C Max. number of contacts per residue
integer maxconts
- parameter (maxconts=maxres/4)
+ parameter (maxconts=maxres)
c parameter (maxconts=50)
C Number of AA types (at present only natural AA's will be handled
integer ntyp,ntyp1
call brown_step(itime)
endif
if (ntwe.ne.0) then
- if (mod(itime,ntwe).eq.0) call statout(itime)
+ if (mod(itime,ntwe).eq.0) then
+ call statout(itime)
+ call returnbox
+ endif
#ifdef VOUT
do j=1,3
v_work(j)=d_t(j,0)
#endif
endif
if (mod(itime,ntwx).eq.0) then
+ call returnbox
write (tytul,'("time",f8.2)') totT
if(mdpdb) then
call hairpin(.true.,nharp,iharp)
ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
-
+C print *,'przed returnbox'
+ call returnbox
+C call enerprint(remd_ene(0,i))
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
call rescale_weights(remd_t_bath(iex))
c write (iout,*) "0,i",remd_t_bath(iex)
-c call enerprint(remd_ene(0,i))
+ call enerprint(remd_ene(0,i))
call sum_energy(remd_ene(0,i),.false.)
c write (iout,*) "ene_i_iex",remd_ene(0,i)
if(me.eq.king) close(irest2)
return
end
+c------------------------------------------
+ subroutine returnbox
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.CONTROL'
+ include 'COMMON.VAR'
+ include 'COMMON.MD'
+#ifndef LANG0
+ include 'COMMON.LANGEVIN'
+#else
+ include 'COMMON.LANGEVIN.lang0'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.TIME1'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.MUCA'
+ include 'COMMON.HAIRPIN'
+ j=1
+ chain_beg=1
+C do i=1,nres
+C write(*,*) 'initial', i,j,c(j,i)
+C enddo
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxxsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxxsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
+ enddo
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxxsize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxxsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxxsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
+ enddo
+ endif
+C NO JUMP
+C do i=1,nres
+C write(*,*) 'befor no jump', i,j,c(j,i)
+C enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+C print *,'diff', difference
+ if (difference.gt.boxxsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxxsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxxsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxxsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ enddo
+
+C do i=1,nres
+C write(*,*) 'after no jump', i,j,c(j,i)
+C enddo
+
+C NOW Y dimension
+ j=2
+ chain_beg=1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxysize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
+ enddo
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxysize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxysize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
+ enddo
+ endif
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxysize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxysize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxysize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxysize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ enddo
+ j=3
+ chain_beg=1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxzsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ enddo
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxzsize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxzsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxzsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ enddo
+ endif
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.(boxzsize/2.0)) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxzsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxzsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxzsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
+ enddo
+
+ return
+ end
+++ /dev/null
-contacts_hb_ 0x4e483c0 unres.o
-contdistrib_ 0x2c0944c unres.o
-dipmat_ 0xafc8000 unres.o
-lagrange_ 0x1085e2b8 unres.o
-langforc_ 0x582a594 readrtns_CSA.o
-links_ 0x107035c unres.o
-przechowalnia_ 0x7080000 MREMD.o
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.INTERACT'
- logical lprn
+ double precision e1(3),e2(3),e3(3)
+ logical lprn,perbox,fail
C Set lprn=.true. for debugging
lprn = .false.
+ perbox=.false.
+ fail=.false.
+ print *, 'enter chainbuild'
+ if (perbox) then
+ cost=dcos(theta(3))
+ sint=dsin(theta(3))
+ print *,'before refsys'
+ call refsys(2,3,4,e1,e2,e3,fail)
+ print *,'after refsys'
+ if (fail) then
+ e2(1)=0.0d0
+ e2(2)=1.0d0
+ e2(3)=0.0d0
+ endif
+ dc(1,0)=c(1,1)
+ dc(2,0)=c(2,1)
+ dc(3,0)=c(3,1)
+ print *,'dc',dc(1,0),dc(2,0),dc(3,0)
+ dc(1,1)=c(1,2)-c(1,1)
+ dc(2,1)=c(2,2)-c(2,1)
+ dc(3,1)=c(3,2)-c(3,1)
+ dc(1,2)=c(1,3)-c(1,2)
+ dc(2,2)=c(2,3)-c(2,2)
+ dc(3,2)=c(3,3)-c(3,2)
+ t(1,1,1)=e1(1)
+ t(1,2,1)=e1(2)
+ t(1,3,1)=e1(3)
+ t(2,1,1)=e2(1)
+ t(2,2,1)=e2(2)
+ t(2,3,1)=e2(3)
+ t(3,1,1)=e3(1)
+ t(3,2,1)=e3(2)
+ t(3,3,1)=e3(3)
+ veclen=0.0d0
+ do i=1,3
+ veclen=veclen+(c(i,2)-c(i,1))**2
+ enddo
+ veclen=sqrt(veclen)
+ r(1,1,1)= 1.0D0
+ r(1,2,1)= 0.0D0
+ r(1,3,1)= 0.0D0
+ r(2,1,1)= 0.0D0
+ r(2,2,1)= 1.0D0
+ r(2,3,1)= 0.0D0
+ r(3,1,1)= 0.0D0
+ r(3,2,1)= 0.0D0
+ r(3,3,1)= 1.0D0
+ do i=1,3
+ do j=1,3
+ rt(i,j,1)=t(i,j,1)
+ enddo
+ enddo
+ do i=1,3
+ do j=1,3
+ prod(i,j,1)=0.0D0
+ prod(i,j,2)=t(i,j,1)
+ enddo
+ prod(i,i,1)=1.0D0
+ enddo
+ call locate_side_chain(2)
+ do i=4,nres
+#ifdef OSF
+ theti=theta(i)
+ if (theti.ne.theti) theti=100.0
+ phii=phi(i)
+ if (phii.ne.phii) phii=180.0
+#else
+ theti=theta(i)
+ phii=phi(i)
+#endif
+ cost=dcos(theti)
+ sint=dsin(theti)
+ cosphi=dcos(phii)
+ sinphi=dsin(phii)
+* Define the matrices of the rotation about the virtual-bond valence angles
+* theta, T(i,j,k), virtual-bond dihedral angles gamma (miscalled PHI in this
+* program), R(i,j,k), and, the cumulative matrices of rotation RT
+ t(1,1,i-2)=-cost
+ t(1,2,i-2)=-sint
+ t(1,3,i-2)= 0.0D0
+ t(2,1,i-2)=-sint
+ t(2,2,i-2)= cost
+ t(2,3,i-2)= 0.0D0
+ t(3,1,i-2)= 0.0D0
+ t(3,2,i-2)= 0.0D0
+ t(3,3,i-2)= 1.0D0
+ r(1,1,i-2)= 1.0D0
+ r(1,2,i-2)= 0.0D0
+ r(1,3,i-2)= 0.0D0
+ r(2,1,i-2)= 0.0D0
+ r(2,2,i-2)=-cosphi
+ r(2,3,i-2)= sinphi
+ r(3,1,i-2)= 0.0D0
+ r(3,2,i-2)= sinphi
+ r(3,3,i-2)= cosphi
+ rt(1,1,i-2)=-cost
+ rt(1,2,i-2)=-sint
+ rt(1,3,i-2)=0.0D0
+ rt(2,1,i-2)=sint*cosphi
+ rt(2,2,i-2)=-cost*cosphi
+ rt(2,3,i-2)=sinphi
+ rt(3,1,i-2)=-sint*sinphi
+ rt(3,2,i-2)=cost*sinphi
+ rt(3,3,i-2)=cosphi
+ call matmult(prod(1,1,i-2),rt(1,1,i-2),prod(1,1,i-1))
+ do j=1,3
+ dc_norm(j,i-1)=prod(j,1,i-1)
+ dc(j,i-1)=vbld(i)*prod(j,1,i-1)
+ enddo
+ call locate_side_chain(i-1)
+ enddo
+ else
C
C Define the origin and orientation of the coordinate system and locate the
C first three CA's and SC(2).
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
endif
-
+ endif
return
end
c-------------------------------------------------------------------------
dc_norm(3,1)=0.0D0
do j=1,3
dc_norm(j,2)=prod(j,1,2)
- dc(j,2)=vbld(3)*prod(j,1,2)
- c(j,3)=c(j,2)+dc(j,2)
+ dc(j,2)=vbld(3)*prod(j,1,2)
+ c(j,3)=c(j,2)+dc(j,2)
enddo
call locate_side_chain(2)
return
+++ /dev/null
-{
- if($0==" include 'COMMON.LANGEVIN'") {
- print "#ifndef LANG0"
- print " include 'COMMON.LANGEVIN'"
- print "#else"
- print " include 'COMMON.LANGEVIN.lang0'"
- print "#endif"
- }else{
- print $0
- }
-}
integer uiparm(1)
double precision urparm(1)
external fdum
- r_cut=2.0d0
- rlambd=0.3d0
+c r_cut=2.0d0
+c rlambd=0.3d0
icg=1
nf=0
nfl=0
c write (iout,*)'i',i,' iharp',(iharp(k,i),k=1,4)
c enddo
if (lprint) then
- write (iout,*) "Hairpins:"
+ write (iout,*) "Hairpins:",nharp
do i=1,nharp
i1=iharp(1,i)
j1=iharp(2,i)
xmedi=xi+0.5*dxi
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
do 4 j=i+2,nct-1
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
ind=ind+1
dxj=c(1,j+1)-c(1,j)
dyj=c(2,j+1)-c(2,j)
dzj=c(3,j+1)-c(3,j)
- xj=c(1,j)+0.5*dxj-xmedi
- yj=c(2,j)+0.5*dyj-ymedi
- zj=c(3,j)+0.5*dzj-zmedi
+ xj=c(1,j)+0.5*dxj
+ yj=c(2,j)+0.5*dyj
+ zj=c(3,j)+0.5*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+ rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
rrmij=1.0/(xj*xj+yj*yj+zj*zj)
rmij=sqrt(rrmij)
r3ij=rrmij*rmij
econt(ncont)=eesij
endif
ees=ees+eesij
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss
4 continue
1 continue
if (lprint) then
double precision p1,p2
external freeres
- if(.not.dccart) call chainbuild
+cc???? if(.not.dccart) call chainbuild
cd call write_pdb(99,'sec structure',0d0)
ncont=0
nbfrag=0
double precision function sscale(r)
double precision r,gamm
include "COMMON.SPLITELE"
+ include "COMMON.CHAIN"
if(r.lt.r_cut-rlamb) then
sscale=1.0d0
else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
return
end
C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ include "COMMON.CHAIN"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+
subroutine elj_long(evdw)
C
C This subroutine calculates the interaction energy of nonbonded side chains
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxysize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
- rij=xj*xj+yj*yj+zj*zj
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+ rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(sqrt(rij))
if (sss.lt.1.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj-sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj-sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj-sssgrad*rmij*evdwij*zj
do k=1,3
ghalf=0.5D0*ggg(k)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxysize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(sqrt(rij))
if (sss.gt.0.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*sss
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
do k=1,3
ghalf=0.5D0*ggg(k)
return
end
C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
subroutine elj_long(evdw)
C
C This subroutine calculates the interaction energy of nonbonded side chains
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
alf1=alp(itypi)
alf2=alp(itypj)
alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
+ sssgrad=sscagrad((1.0d0/rij)/sigmaii(itypi,itypj))
if (sss.lt.1.0d0) then
C Calculate angle-dependent terms of energy and contributions to their
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
+ fac=fac+evdwij/(1.0-sss)*(-sssgrad)/sigmaii(itypi,itypj)*rij
c fac=0.0d0
C Calculate the radial part of the gradient
gg(1)=xj*fac
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
alf1=alp(itypi)
alf2=alp(itypj)
alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
+ sssgrad=sscagrad((1.0d0/rij)/sigmaii(itypi,itypj))
if (sss.gt.0.0d0) then
C Calculate angle-dependent terms of energy and contributions to their
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
+ fac=fac+evdwij/sss*sssgrad/sigmaii(itypi,itypj)*rij
c fac=0.0d0
C Calculate the radial part of the gradient
gg(1)=xj*fac
cd enddo
cd call check_vecgrad
cd stop
+C print *,"WCHODZE3"
if (icheckgrad.eq.1) then
do i=1,nres-1
fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
C
do i=iturn3_start,iturn3_end
if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
- & .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
+ & .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ & .or. itype(i+4).eq.ntyp1
+ & ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
call eelecij_scale(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
do i=iturn4_start,iturn4_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
- & .or. itype(i+4).eq.ntyp1) cycle
+ & .or. itype(i+4).eq.ntyp1
+ & .or. itype(i+5).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ & ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=num_cont_hb(i)
call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ &) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+ & .or.itype(j+2).eq.ntyp1
+ & .or.itype(j-1).eq.ntyp1
+ &) cycle
call eelecij_scale(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
& 0.0d0,0.0d0,1.0d0/
c time00=MPI_Wtime()
cd write (iout,*) "eelecij",i,j
+C print *,"WCHODZE2"
ind=ind+1
iteli=itel(i)
itelj=itel(j)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+
rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
rmij=1.0D0/rij
c For extracting the short-range part of Evdwpp
sss=sscale(rij/rpp(iteli,itelj))
-
+ sssgrad=sscagrad(rij/rpp(iteli,itelj))
r3ij=rrmij*rmij
r6ij=r3ij*r3ij
cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
cgrad gelc(l,k)=gelc(l,k)+ggg(l)
cgrad enddo
cgrad enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj-sssgrad*rmij*evdwij*xj/rpp(iteli,itelj)
+ ggg(2)=facvdw*yj-sssgrad*rmij*evdwij*yj/rpp(iteli,itelj)
+ ggg(3)=facvdw*zj-sssgrad*rmij*evdwij*zj/rpp(iteli,itelj)
c do k=1,3
c ghalf=0.5D0*ggg(k)
c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
cgrad enddo
cgrad enddo
c 9/28/08 AL Gradient compotents will be summed only at the end
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+C ggg(1)=facvdw*xj
+C ggg(2)=facvdw*yj
+C ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj-sssgrad*rmij*evdwij*xj/rpp(iteli,itelj)
+ ggg(2)=facvdw*yj-sssgrad*rmij*evdwij*yj/rpp(iteli,itelj)
+ ggg(3)=facvdw*zj-sssgrad*rmij*evdwij*zj/rpp(iteli,itelj)
do k=1,3
gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
double precision scal_el /0.5d0/
#endif
evdw1=0.0D0
+C print *,"WCHODZE"
c write (iout,*) "iatel_s_vdw",iatel_s_vdw,
c & " iatel_e_vdw",iatel_e_vdw
call flush(iout)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart_vdw(i),
c & ' ielend',ielend_vdw(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(rij/rpp(iteli,itelj))
if (sss.gt.0.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*sss
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj/rpp(iteli,itelj)
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj/rpp(iteli,itelj)
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj/rpp(iteli,itelj)
+C ggg(1)=facvdw*xj
+C ggg(2)=facvdw*yj
+C ggg(3)=facvdw*zj
do k=1,3
gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
dimension ggg(3)
evdw2=0.0D0
evdw2_14=0.0d0
-cd print '(a)','Enter ESCP'
+CD print '(a)','Enter ESCP KURWA'
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
do i=iatscp_s,iatscp_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
-
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
c yj=c(2,nres+j)-yi
c zj=c(3,nres+j)-zi
C Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
-
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
if (sss.lt.1.0d0) then
-
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
+
fac=-(evdwij+e1)*rrij*(1.0d0-sss)
+ fac=fac-(evdwij)*sssgrad*dsqrt(rrij)/rscp(itypj,iteli)
ggg(1)=xj*fac
ggg(2)=yj*fac
ggg(3)=zj*fac
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
do iint=1,nscp_gr(i)
c yj=c(2,nres+j)-yi
c zj=c(3,nres+j)-zi
C Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-
sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
-
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
if (sss.gt.0.0d0) then
fac=rrij**expon2
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
fac=-(evdwij+e1)*rrij*sss
+ fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/rscp(itypj,iteli)
ggg(1)=xj*fac
ggg(2)=yj*fac
ggg(3)=zj*fac
include 'COMMON.MD'
include 'COMMON.CONTROL'
include 'COMMON.TIME1'
+ include 'COMMON.SPLITELE'
#ifdef MPI
c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
c & " nfgtasks",nfgtasks
eello_turn4=0.0d0
endif
else
-c write (iout,*) "Soft-spheer ELEC potential"
- call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
- & eello_turn4)
+ write (iout,*) "Soft-spheer ELEC potential"
+c call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
+c & eello_turn4)
endif
c print *,"Processor",myrank," computed UELEC"
C
do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
-#define DEBUG
+c#define DEBUG
#ifdef DEBUG
write (iout,*) "gloc_sc before reduce"
do i=1,nres
enddo
enddo
#endif
-#undef DEBUG
+c#undef DEBUG
do i=1,nres
do j=1,3
gloc_scbuf(j,i)=gloc_sc(j,i,icg)
call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+c#define DEBUG
#ifdef DEBUG
write (iout,*) "gloc_sc after reduce"
do i=1,nres
enddo
enddo
#endif
-#undef DEBUG
+c#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc after reduce"
do i=1,4*nres
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
include 'COMMON.SBRIDGE'
logical lprn
+ integer xshift,yshift,zshift
evdw=0.0D0
ccccc energy_dec=.false.
c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
lprn=.false.
c if (icall.eq.0) lprn=.false.
ind=0
+C the loop over all 27 posible neigbours (for xshift=0,yshift=0,zshift=0
+C we have the original box)
+C do xshift=-1,1
+C do yshift=-1,1
+C do zshift=-1,1
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+C Return atom into box, boxxsize is size of box in x dimension
+c 134 continue
+c if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
+c if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
+C Condition for being inside the proper box
+c if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
+c & (xi.lt.((xshift-0.5d0)*boxxsize))) then
+c go to 134
+c endif
+c 135 continue
+c if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
+c if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
+C Condition for being inside the proper box
+c if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
+c & (yi.lt.((yshift-0.5d0)*boxysize))) then
+c go to 135
+c endif
+c 136 continue
+c if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
+c if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+C Condition for being inside the proper box
+c if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
+c & (zi.lt.((zshift-0.5d0)*boxzsize))) then
+c go to 136
+c endif
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+C xi=xi+xshift*boxxsize
+C yi=yi+yshift*boxysize
+C zi=zi+zshift*boxzsize
+
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
c alf1=0.0D0
c alf2=0.0D0
c alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+C Return atom J into box the original box
+c 137 continue
+c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+C Condition for being inside the proper box
+c if ((xj.gt.((0.5d0)*boxxsize)).or.
+c & (xj.lt.((-0.5d0)*boxxsize))) then
+c go to 137
+c endif
+c 138 continue
+c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+C Condition for being inside the proper box
+c if ((yj.gt.((0.5d0)*boxysize)).or.
+c & (yj.lt.((-0.5d0)*boxysize))) then
+c go to 138
+c endif
+c 139 continue
+c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+C Condition for being inside the proper box
+c if ((zj.gt.((0.5d0)*boxzsize)).or.
+c & (zj.lt.((-0.5d0)*boxzsize))) then
+c go to 139
+c endif
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
+C xj=xj-xi
+C yj=yj-yi
+C zj=zj-zi
c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
c write (iout,*) "j",j," dc_norm",
c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
+ sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
+ sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+
+c write (iout,'(a7,4f8.3)')
+c & "ssscale",sss,((1.0d0/rij)/sigma(itypi,itypj)),r_cut,rlamb
+ if (sss.gt.0.0d0) then
C Calculate angle-dependent terms of energy and contributions to their
C derivatives.
call sc_angular
c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss
if (lprn) then
sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
+c print '(2i4,6f8.4)',i,j,sss,sssgrad*
+c & evdwij,fac,sigma(itypi,itypj),expon
+ fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
c fac=0.0d0
C Calculate the radial part of the gradient
gg(1)=xj*fac
enddo ! j
enddo ! iint
enddo ! i
+C enddo ! zshift
+C enddo ! yshift
+C enddo ! xshift
c write (iout,*) "Number of loop steps in EGB:",ind
cccc energy_dec=.false.
return
include 'COMMON.CALC'
include 'COMMON.IOUNITS'
double precision dcosom1(3),dcosom2(3)
+cc print *,'sss=',sss
eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
enddo
do k=1,3
- gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ gg(k)=(gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k))*sss
enddo
c write (iout,*) "gg",(gg(k),k=1,3)
do k=1,3
gvdwx(k,i)=gvdwx(k,i)-gg(k)
& +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
- & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+ & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*sss
gvdwx(k,j)=gvdwx(k,j)+gg(k)
& +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
- & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+ & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv*sss
c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
dimension ggg(3)
-cd write(iout,*) 'In EELEC_soft_sphere'
+C write(iout,*) 'In EELEC_soft_sphere'
ees=0.0D0
evdw1=0.0D0
eel_loc=0.0d0
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
dxj=dc(1,j)
dyj=dc(2,j)
dzj=dc(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
if (rij.lt.r0ijsq) then
evdw1ij=0.25d0*(rij-r0ijsq)**2
fac=rij-r0ijsq
evdw1ij=0.0d0
fac=0.0d0
endif
- evdw1=evdw1+evdw1ij
+ evdw1=evdw1+evdw1ij*sss
C
C Calculate contributions to the Cartesian gradient.
C
- ggg(1)=fac*xj
- ggg(2)=fac*yj
- ggg(3)=fac*zj
+ ggg(1)=fac*xj*sssgrad
+ ggg(2)=fac*yj*sssgrad
+ ggg(3)=fac*zj*sssgrad
do k=1,3
gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
if (i.gt. nnt+2 .and. i.lt.nct+2) then
iti = itortyp(itype(i-2))
else
- iti=ntortyp+1
+ iti=ntortyp
endif
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
iti1 = itortyp(itype(i-1))
else
- iti1=ntortyp+1
+ iti1=ntortyp
endif
cd write (iout,*) '*******i',i,' iti1',iti
cd write (iout,*) 'b1',b1(:,iti)
if (itype(i-1).le.ntyp) then
iti1 = itortyp(itype(i-1))
else
- iti1=ntortyp+1
+ iti1=ntortyp
endif
else
- iti1=ntortyp+1
+ iti1=ntortyp
endif
do k=1,2
mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.TIME1'
+ include 'COMMON.SPLITELE'
dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
& erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
C
C Loop over i,i+2 and i,i+3 pairs of the peptide groups
C
+C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
do i=iturn3_start,iturn3_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
- & .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i+3).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ & .or. itype(i+4).eq.ntyp1
+ & ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
call eelecij(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
do i=iturn4_start,iturn4_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
- & .or. itype(i+4).eq.ntyp1) cycle
+ & .or. itype(i+4).eq.ntyp1
+ & .or. itype(i+5).eq.ntyp1
+ & .or. itype(i).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ & ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+C Return atom into box, boxxsize is size of box in x dimension
+c 194 continue
+c if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
+C Condition for being inside the proper box
+c if ((xmedi.gt.((0.5d0)*boxxsize)).or.
+c & (xmedi.lt.((-0.5d0)*boxxsize))) then
+c go to 194
+c endif
+c 195 continue
+c if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+C Condition for being inside the proper box
+c if ((ymedi.gt.((0.5d0)*boxysize)).or.
+c & (ymedi.lt.((-0.5d0)*boxysize))) then
+c go to 195
+c endif
+c 196 continue
+c if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+C Condition for being inside the proper box
+c if ((zmedi.gt.((0.5d0)*boxzsize)).or.
+c & (zmedi.lt.((-0.5d0)*boxzsize))) then
+c go to 196
+c endif
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+
num_conti=num_cont_hb(i)
c write(iout,*) "JESTEM W PETLI"
call eelecij(i,i+3,ees,evdw1,eel_loc)
& call eturn4(i,eello_turn4)
num_cont_hb(i)=num_conti
enddo ! i
+C Loop over all neighbouring boxes
+C do xshift=-1,1
+C do yshift=-1,1
+C do zshift=-1,1
c
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
-c do i=7,7
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ & ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+C xmedi=xmedi+xshift*boxxsize
+C ymedi=ymedi+yshift*boxysize
+C zmedi=zmedi+zshift*boxzsize
+
+C Return tom into box, boxxsize is size of box in x dimension
+c 164 continue
+c if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
+C Condition for being inside the proper box
+c if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or.
+c & (xmedi.lt.((xshift-0.5d0)*boxxsize))) then
+c go to 164
+c endif
+c 165 continue
+c if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+C Condition for being inside the proper box
+c if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or.
+c & (ymedi.lt.((yshift-0.5d0)*boxysize))) then
+c go to 165
+c endif
+c 166 continue
+c if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+cC Condition for being inside the proper box
+c if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or.
+c & (zmedi.lt.((zshift-0.5d0)*boxzsize))) then
+c go to 166
+c endif
+
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
-c do j=13,13
-c write (iout,*) 'tu wchodze',i,j,itype(i),itype(j)
- if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
+c write (iout,*) i,j,itype(i),itype(j)
+ if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
+ & .or.itype(j+2).eq.ntyp1
+ & .or.itype(j-1).eq.ntyp1
+ &) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
enddo ! i
+C enddo ! zshift
+C enddo ! yshift
+C enddo ! xshift
+
c write (iout,*) "Number of loop steps in EELEC:",ind
cd do i=1,nres
cd write (iout,'(i3,3f10.5,5x,3f10.5)')
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.TIME1'
+ include 'COMMON.SPLITELE'
dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
& erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+C xj=c(1,j)+0.5D0*dxj-xmedi
+C yj=c(2,j)+0.5D0*dyj-ymedi
+C zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ if ((zj.lt.0).or.(xj.lt.0).or.(yj.lt.0)) write (*,*) "CHUJ"
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+C if ((i+3).lt.j) then !this condition keeps for turn3 and turn4 not subject to PBC
+c 174 continue
+c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+C Condition for being inside the proper box
+c if ((xj.gt.((0.5d0)*boxxsize)).or.
+c & (xj.lt.((-0.5d0)*boxxsize))) then
+c go to 174
+c endif
+c 175 continue
+c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+C Condition for being inside the proper box
+c if ((yj.gt.((0.5d0)*boxysize)).or.
+c & (yj.lt.((-0.5d0)*boxysize))) then
+c go to 175
+c endif
+c 176 continue
+c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+C Condition for being inside the proper box
+c if ((zj.gt.((0.5d0)*boxzsize)).or.
+c & (zj.lt.((-0.5d0)*boxzsize))) then
+c go to 176
+c endif
+C endif !endPBC condintion
+C xj=xj-xmedi
+C yj=yj-ymedi
+C zj=zj-zmedi
rij=xj*xj+yj*yj+zj*zj
+
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
+c if (sss.gt.0.0d0) then
rrmij=1.0D0/rij
rij=dsqrt(rij)
rmij=1.0D0/rij
ev2=bbb*r6ij
fac3=ael6i*r6ij
fac4=ael3i*r3ij
- evdwij=ev1+ev2
+ evdwij=(ev1+ev2)
el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
el2=fac4*fac
- eesij=el1+el2
+C MARYSIA
+ eesij=(el1+el2)
C 12/26/95 - for the evaluation of multi-body H-bonding interactions
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
ees=ees+eesij
- evdw1=evdw1+evdwij
+ evdw1=evdw1+evdwij*sss
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
C Calculate contributions to the Cartesian gradient.
C
#ifdef SPLITELE
- facvdw=-6*rrmij*(ev1+evdwij)
+ facvdw=-6*rrmij*(ev1+evdwij)*sss
facel=-3*rrmij*(el1+eesij)
fac1=fac
erij(1)=xj*rmij
cgrad gelc(l,k)=gelc(l,k)+ggg(l)
cgrad enddo
cgrad enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ if (sss.gt.0.0) then
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ else
+ ggg(1)=0.0
+ ggg(2)=0.0
+ ggg(3)=0.0
+ endif
c do k=1,3
c ghalf=0.5D0*ggg(k)
c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
cgrad enddo
cgrad enddo
#else
- facvdw=ev1+evdwij
- facel=el1+eesij
+C MARYSIA
+ facvdw=(ev1+evdwij)*sss
+ facel=(el1+eesij)
fac1=fac
fac=-3*rrmij*(facvdw+facvdw+facel)
erij(1)=xj*rmij
cgrad enddo
cgrad enddo
c 9/28/08 AL Gradient compotents will be summed only at the end
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
do k=1,3
gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
cgrad enddo
do k=1,3
gelc(k,i)=gelc(k,i)
- & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
- & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
gelc(k,j)=gelc(k,j)
- & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
- & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
gelc_long(k,j)=gelc_long(k,j)+ggg(k)
gelc_long(k,i)=gelc_long(k,i)-ggg(k)
enddo
+C MARYSIA
+c endif !sscale
IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
& .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
& .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
C Contribution to the local-electrostatic energy coming from the i-j pair
eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
& +a33*muij(4)
+c write (iout,*) 'i',i,' j',j,itype(i),itype(j),
+c & ' eel_loc_ij',eel_loc_ij
c write(iout,*) 'muije=',muij(1),muij(2),muij(3),muij(4)
C Calculate patrial derivative for theta angle
#ifdef NEWCORR
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
& 'eelloc',i,j,eel_loc_ij
-c write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
+c if (eel_loc_ij.ne.0)
+c & write (iout,'(a4,2i4,8f9.5)')'chuj',
+c & i,j,a22,muij(1),a23,muij(2),a32,muij(3),a33,muij(4)
eel_loc=eel_loc+eel_loc_ij
C Partial derivatives in virtual-bond dihedral angles gamma
cgrad enddo
C Remaining derivatives of eello
do l=1,3
- gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
- & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
- gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
- & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
- gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
- & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
- gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
- & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
+ gel_loc(l,i)=gel_loc(l,i)+(aggi(l,1)*muij(1)+
+ & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4))
+ gel_loc(l,i+1)=gel_loc(l,i+1)+(aggi1(l,1)*muij(1)+
+ & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4))
+ gel_loc(l,j)=gel_loc(l,j)+(aggj(l,1)*muij(1)+
+ & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4))
+ gel_loc(l,j1)=gel_loc(l,j1)+(aggj1(l,1)*muij(1)+
+ & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4))
enddo
ENDIF
C Change 12/26/95 to calculate four-body contributions to H-bonding energy
gsEE3=0.5d0*(gtEpizda3(1,1)+gtEpizda3(2,2))
eello_turn4=eello_turn4-(s1+s2+s3)
+c write(iout,*)'chujOWO', auxvec(1),b1(1,iti2)
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,3f7.3)')
+ & 'eturn4',i,j,-(s1+s2+s3),s1,s2,s3
+cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
+cd & ' eello_turn4_num',8*eello_turn4_num
#ifdef NEWCORR
gloc(nphi+i,icg)=gloc(nphi+i,icg)
& -(gs13+gsE13+gsEE1)*wturn4
r0_scp=4.5d0
cd print '(a)','Enter ESCP'
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
+C do xshift=-1,1
+C do yshift=-1,1
+C do zshift=-1,1
do i=iatscp_s,iatscp_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
iteli=itel(i)
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
-
+C Return atom into box, boxxsize is size of box in x dimension
+c 134 continue
+c if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
+c if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
+C Condition for being inside the proper box
+c if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
+c & (xi.lt.((xshift-0.5d0)*boxxsize))) then
+c go to 134
+c endif
+c 135 continue
+c if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
+c if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
+C Condition for being inside the proper box
+c if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
+c & (yi.lt.((yshift-0.5d0)*boxysize))) then
+c go to 135
+c c endif
+c 136 continue
+c if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
+c if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+cC Condition for being inside the proper box
+c if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
+c & (zi.lt.((zshift-0.5d0)*boxzsize))) then
+c go to 136
+c endif
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+C xi=xi+xshift*boxxsize
+C yi=yi+yshift*boxysize
+C zi=zi+zshift*boxzsize
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
c yj=c(2,nres+j)-yi
c zj=c(3,nres+j)-zi
C Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+c 174 continue
+c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+C Condition for being inside the proper box
+c if ((xj.gt.((0.5d0)*boxxsize)).or.
+c & (xj.lt.((-0.5d0)*boxxsize))) then
+c go to 174
+c endif
+c 175 continue
+c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+cC Condition for being inside the proper box
+c if ((yj.gt.((0.5d0)*boxysize)).or.
+c & (yj.lt.((-0.5d0)*boxysize))) then
+c go to 175
+c endif
+c 176 continue
+c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+C Condition for being inside the proper box
+c if ((zj.gt.((0.5d0)*boxzsize)).or.
+c & (zj.lt.((-0.5d0)*boxzsize))) then
+c go to 176
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+c c endif
+C xj=xj-xi
+C yj=yj-yi
+C zj=zj-zi
rij=xj*xj+yj*yj+zj*zj
+
r0ij=r0_scp
r0ijsq=r0ij*r0ij
if (rij.lt.r0ijsq) then
enddo ! iint
enddo ! i
+C enddo !zshift
+C enddo !yshift
+C enddo !xshift
return
end
C-----------------------------------------------------------------------------
include 'COMMON.FFIELD'
include 'COMMON.IOUNITS'
include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
dimension ggg(3)
evdw2=0.0D0
evdw2_14=0.0d0
+c print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
cd print '(a)','Enter ESCP'
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
+C do xshift=-1,1
+C do yshift=-1,1
+C do zshift=-1,1
do i=iatscp_s,iatscp_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
iteli=itel(i)
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+c xi=xi+xshift*boxxsize
+c yi=yi+yshift*boxysize
+c zi=zi+zshift*boxzsize
+c print *,xi,yi,zi,'polozenie i'
+C Return atom into box, boxxsize is size of box in x dimension
+c 134 continue
+c if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
+c if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
+C Condition for being inside the proper box
+c if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
+c & (xi.lt.((xshift-0.5d0)*boxxsize))) then
+c go to 134
+c endif
+c 135 continue
+c print *,xi,boxxsize,"pierwszy"
+c if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
+c if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
+C Condition for being inside the proper box
+c if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
+c & (yi.lt.((yshift-0.5d0)*boxysize))) then
+c go to 135
+c endif
+c 136 continue
+c if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
+c if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+C Condition for being inside the proper box
+c if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
+c & (zi.lt.((zshift-0.5d0)*boxzsize))) then
+c go to 136
+c endif
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
c yj=c(2,nres+j)-yi
c zj=c(3,nres+j)-zi
C Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+c 174 continue
+c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+C Condition for being inside the proper box
+c if ((xj.gt.((0.5d0)*boxxsize)).or.
+c & (xj.lt.((-0.5d0)*boxxsize))) then
+c go to 174
+c endif
+c 175 continue
+c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+cC Condition for being inside the proper box
+c if ((yj.gt.((0.5d0)*boxysize)).or.
+c & (yj.lt.((-0.5d0)*boxysize))) then
+c go to 175
+c endif
+c 176 continue
+c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+C Condition for being inside the proper box
+c if ((zj.gt.((0.5d0)*boxzsize)).or.
+c & (zj.lt.((-0.5d0)*boxzsize))) then
+c go to 176
+c endif
+CHERE IS THE CALCULATION WHICH MIRROR IMAGE IS THE CLOSEST ONE
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+c print *,xj,yj,zj,'polozenie j'
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+c print *,rrij
+ sss=sscale(1.0d0/(dsqrt(rrij)))
+c print *,r_cut,1.0d0/dsqrt(rrij),sss,'tu patrz'
+c if (sss.eq.0) print *,'czasem jest OK'
+ if (sss.le.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
if (iabs(j-i) .le. 2) then
e1=scal14*e1
e2=scal14*e2
- evdw2_14=evdw2_14+e1+e2
+ evdw2_14=evdw2_14+(e1+e2)*sss
endif
evdwij=e1+e2
- evdw2=evdw2+evdwij
+ evdw2=evdw2+evdwij*sss
if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
& 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
& bad(itypj,iteli)
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
- fac=-(evdwij+e1)*rrij
+ fac=-(evdwij+e1)*rrij*sss
+ fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/expon
ggg(1)=xj*fac
ggg(2)=yj*fac
ggg(3)=zj*fac
gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
enddo
- enddo
+c endif !endif for sscale cutoff
+ enddo ! j
enddo ! iint
enddo ! i
+c enddo !zshift
+c enddo !yshift
+c enddo !xshift
do i=1,nct
do j=1,3
gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
if (.not.dyn_ss .and. i.le.nss) then
C 15/02/13 CC dynamic SSbond - additional check
+ if (ii.gt.nres
+ & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
endif
estr=0.0d0
estr1=0.0d0
do i=ibondp_start,ibondp_end
- if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
- estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
- do j=1,3
- gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
- & *dc(j,i-1)/vbld(i)
- enddo
- if (energy_dec) write(iout,*)
- & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
- else
+ if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
+c estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
+c do j=1,3
+c gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
+c & *dc(j,i-1)/vbld(i)
+c enddo
+c if (energy_dec) write(iout,*)
+c & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
+c else
+C Checking if it involves dummy (NH3+ or COO-) group
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
+C YES vbldpDUM is the equlibrium length of spring for Dummy atom
+ diff = vbld(i)-vbldpDUM
+ else
+C NO vbldp0 is the equlibrium lenght of spring for peptide group
diff = vbld(i)-vbldp0
- if (energy_dec) write (iout,*)
+ endif
+ if (energy_dec) write (iout,'(a7,i5,4f7.3)')
& "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
enddo
c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
- endif
+c endif
enddo
estr=0.5d0*AKP*estr+estr1
c
nbi=nbondterm(iti)
if (nbi.eq.1) then
diff=vbld(i+nres)-vbldsc0(1,iti)
- if (energy_dec) write (iout,*)
+ if (energy_dec) write (iout,*)
& "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
& AKSC(1,iti),AKSC(1,iti)*diff*diff
estr=estr+0.5d0*AKSC(1,iti)*diff*diff
etheta=0.0D0
c write (*,'(a,i2)') 'EBEND ICG=',icg
do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
it=itype(i-1)
ichir22=isign(1,itype(i))
endif
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
y(1)=0.0D0
y(2)=0.0D0
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
z(1)=cos(phii1)
#else
phii1=phi(i+1)
- z(1)=dcos(phii1)
#endif
+ z(1)=dcos(phii1)
z(2)=dsin(phii1)
else
z(1)=0.0D0
bthetk=bthet(k,itype2,ichir21,ichir22)
endif
thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
+c write(iout,*) 'chuj tu', y(k),z(k)
enddo
dthett=thet_pred_mean*ssd
thet_pred_mean=thet_pred_mean*ss+a0thet(it)
& E_theta,E_tc)
endif
etheta=etheta+ethetai
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
- & 'ebend',i,ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3,f7.3,i5)')
+ & 'ebend',i,ethetai,theta(i),itype(i)
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
C Calculate the contributions to both Gaussian lobes.
C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
C The "polynomial part" of the "standard deviation" of this part of
-C the distribution.
+C the distributioni.
+ccc write (iout,*) thetai,thet_pred_mean
sig=polthet(3,it)
do j=2,0,-1
sig=sig*thet_pred_mean+polthet(j,it)
delthe0=thetai-theta0i
term1=-0.5D0*sigcsq*delthec*delthec
term2=-0.5D0*sig0inv*delthe0*delthe0
+C write (iout,*)'term1',term1,term2,sigcsq,delthec,sig0inv,delthe0
C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
C NaNs in taking the logarithm. We extract the largest exponent which is added
C to the energy (this being the log of the distribution) at the end of energy
C the sum of the contributions from the two lobes and the pre-exponential
C factor. Simple enough, isn't it?
ethetai=(-dlog(termexp)-termm+dlog(termpre))
+C write (iout,*) 'termexp',termexp,termm,termpre,i
C NOW the derivatives!!!
C 6/6/97 Take into account the deformation.
E_theta=(delthec*sigcsq*term1
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
+c print *,i,itype(i-1),itype(i),itype(i-2)
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
+
if (iabs(itype(i+1)).eq.20) iblock=2
if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
do i=iphi_start,iphi_end
etors_ii=0.0D0
if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1) cycle
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
phii=phi(i)
gloci=0.0D0
C Proline-Proline pair is a special case...
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1) cycle
+C ANY TWO ARE DUMMY ATOMS in row CYCLE
+c if (((itype(i-3).eq.ntyp1).and.(itype(i-2).eq.ntyp1)).or.
+c & ((itype(i-2).eq.ntyp1).and.(itype(i-1).eq.ntyp1)) .or.
+c & ((itype(i-1).eq.ntyp1).and.(itype(i).eq.ntyp1))) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
+C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
+C For introducing the NH3+ and COO- group please check the etor_d for reference
+C and guidance
etors_ii=0.0D0
if (iabs(itype(i)).eq.20) then
iblock=2
etors_d=0.0D0
c write(iout,*) "a tu??"
do i=iphid_start,iphid_end
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+C ANY TWO ARE DUMMY ATOMS in row CYCLE
+C if (((itype(i-3).eq.ntyp1).and.(itype(i-2).eq.ntyp1)).or.
+C & ((itype(i-2).eq.ntyp1).and.(itype(i-1).eq.ntyp1)).or.
+C & ((itype(i-1).eq.ntyp1).and.(itype(i).eq.ntyp1)) .or.
+C & ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1))) cycle
+ if ((itype(i-2).eq.ntyp1).or.itype(i-3).eq.ntyp1.or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
+ & (itype(i+1).eq.ntyp1)) cycle
+C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
gloci2=0.0D0
iblock=1
if (iabs(itype(i+1)).eq.20) iblock=2
+C Iblock=2 Proline type
+C ADASKO: WHEN PARAMETERS FOR THIS TYPE OF BLOCKING GROUP IS READY UNCOMMENT
+C CHECK WEATHER THERE IS NECCESITY FOR iblock=3 for COO-
+C if (itype(i+1).eq.ntyp1) iblock=3
+C The problem of NH3+ group can be resolved by adding new parameters please note if there
+C IS or IS NOT need for this
+C IF Yes uncomment below and add to parmread.F appropriate changes and to v1cij and so on
+C is (itype(i-3).eq.ntyp1) ntblock=2
+C ntblock is N-terminal blocking group
C Regular cosine and sine terms
do j=1,ntermd_1(itori,itori1,itori2,iblock)
+C Example of changes for NH3+ blocking group
+C do j=1,ntermd_1(itori,itori1,itori2,iblock,ntblock)
+C v1cij=v1c(1,j,itori,itori1,itori2,iblock,ntblock)
v1cij=v1c(1,j,itori,itori1,itori2,iblock)
v1sij=v1s(1,j,itori,itori1,itori2,iblock)
v2cij=v1c(2,j,itori,itori1,itori2,iblock)
if (j.lt.nres-1) then
itj1 = itortyp(itype(j+1))
else
- itj1=ntortyp+1
+ itj1=ntortyp
endif
do iii=1,2
dipi(iii,1)=Ub2(iii,i)
if (i.gt.1) then
iti=itortyp(itype(i))
else
- iti=ntortyp+1
+ iti=ntortyp
endif
itk1=itortyp(itype(k+1))
itj=itortyp(itype(j))
if (l.lt.nres-1) then
itl1=itortyp(itype(l+1))
else
- itl1=ntortyp+1
+ itl1=ntortyp
endif
C A1 kernel(j+1) A2T
cd do iii=1,2
if (i.gt.1) then
iti=itortyp(itype(i))
else
- iti=ntortyp+1
+ iti=ntortyp
endif
itk1=itortyp(itype(k+1))
itl=itortyp(itype(l))
if (j.lt.nres-1) then
itj1=itortyp(itype(j+1))
else
- itj1=ntortyp+1
+ itj1=ntortyp
endif
C A2 kernel(j-1)T A1T
call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
if (j.lt.nres-1) then
itj1=itortyp(itype(j+1))
else
- itj1=ntortyp+1
+ itj1=ntortyp
endif
itk=itortyp(itype(k))
itk1=itortyp(itype(k+1))
if (l.lt.nres-1) then
itl1=itortyp(itype(l+1))
else
- itl1=ntortyp+1
+ itl1=ntortyp
endif
#ifdef MOMENT
s1=dip(4,jj,i)*dip(4,kk,k)
if (j.lt.nres-1) then
itj1=itortyp(itype(j+1))
else
- itj1=ntortyp+1
+ itj1=ntortyp
endif
itk=itortyp(itype(k))
if (k.lt.nres-1) then
itk1=itortyp(itype(k+1))
else
- itk1=ntortyp+1
+ itk1=ntortyp
endif
itl=itortyp(itype(l))
if (l.lt.nres-1) then
itl1=itortyp(itype(l+1))
else
- itl1=ntortyp+1
+ itl1=ntortyp
endif
cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.ntyp1) then
+ if ((iti.eq.ntyp1).and.((itype(i+1)).eq.ntyp1)) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ires=ires+1
iatom=iatom+1
ica(i)=iatom
+ if (iti.ne.ntyp1) then
write (iunit,10) iatom,restyp(iti),chainid(ichain),
& ires,(c(j,i),j=1,3),vtot(i)
if (iti.ne.10) then
write (iunit,20) iatom,restyp(iti),chainid(ichain),
& ires,(c(j,nres+i),j=1,3),
& vtot(i+nres)
+ endif
endif
endif
enddo
ihpb(i)=0
jhpb(i)=0
enddo
+C Initialize correlation arrays
+ do i=-maxtor,maxtor
+ do k=1,2
+ b1(k,i)=0.0
+ b2(k,i)=0.0
+ b1tilde(k,i)=0.0
+c b2tilde(k,i)=0.0
+ do j=1,2
+ CC(j,k,i)=0.0
+ Ctilde(j,k,i)=0.0
+ DD(j,k,i)=0.0
+ Dtilde(j,k,i)=0.0
+ EE(j,k,i)=0.0
+ enddo
+ enddo
+ enddo
C
C Initialize timing.
C
C Initialize constants used to split the energy into long- and short-range
C components
C
- r_cut=2.0d0
- rlamb=0.3d0
+C r_cut=2.0d0
+C rlamb=0.3d0
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
- if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,1,i)=-dcostheta(j,1,i)/sint
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
- if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,2,i)=-dcostheta(j,2,i)/sint
enddo
enddo
#if defined(MPI) && defined(PARINTDER)
#else
do i=4,nres
#endif
-c if (itype(i-1).eq.21 .or. itype(i-2).eq.21 ) cycle
+c if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+c & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
c the conventional case
sint=dsin(theta(i))
sint1=dsin(theta(i-1))
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
- if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
- dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+c if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
+ dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
dsinphi(j,2,i)=
& +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
- endif
+c endif
c Bug fixed 3/24/05 (AL)
enddo
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
- if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
+c if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
& dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1))/vbld(i)
dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
- endif
+c endif
enddo
endif
enddo
enddo
return
end
-
+c------------------------------------------------------------
subroutine chainbuild_cart
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
#endif
do j=1,3
c(j,1)=dc(j,0)
+c c(j,1)=c(j,1)
enddo
do i=2,nres
do j=1,3
c(j,i+nres)=c(j,i)+dc(j,i+nres)
enddo
enddo
+C print *,'tutu'
c write (iout,*) "CHAINBUILD_CART"
c call cartprint
call int_from_cart1(.false.)
+++ /dev/null
-cc -o compinfo compinfo.c
-./compinfo | true
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include cinfo.f
-ifort -O3 -ip -w -Wl,-M unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o eigen.o blas.o add.o entmcm.o minim_mcmf.o together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o indexx.o MP.o compare_s1.o prng_32.o test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o sc_move.o local_move.o intcartderiv.o lagrangian_lesyng.o stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o q_measure.o gnmr1.o proc_proc.o cinfo.o -L/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB -o ../bin/unres_Tc_procor_oldparm_em64-D-finegrain.exe
-Archive member included because of file (symbol)
-
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abortf.o)
- readrtns_CSA.o (mpi_abort_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgatherf.o)
- initialize_p.o (mpi_allgather_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(barrierf.o)
- energy_p_new_barrier.o (mpi_barrier_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bcastf.o)
- unres.o (mpi_bcast_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_createf.o)
- MP.o (mpi_comm_create_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_groupf.o)
- initialize_p.o (mpi_comm_group_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_rankf.o)
- MP.o (mpi_comm_rank_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_sizef.o)
- MP.o (mpi_comm_size_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_splitf.o)
- MP.o (mpi_comm_split_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o)
- unres.o (mpi_dup_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalizef.o)
- unres.o (mpi_finalize_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gatherf.o)
- initialize_p.o (mpi_gather_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o)
- MP.o (mpi_get_count_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o)
- readrtns_CSA.o (mpi_get_processor_name_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_freef.o)
- initialize_p.o (mpi_group_free_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_inclf.o)
- initialize_p.o (mpi_group_incl_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rankf.o)
- MP.o (mpi_group_rank_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(grouptranksf.o)
- initialize_p.o (mpi_group_translate_ranks_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o)
- MP.o (mpi_init_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o)
- together.o (mpi_iprobe_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o)
- energy_p_new_barrier.o (mpi_irecv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isendf.o)
- energy_p_new_barrier.o (mpi_isend_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issendf.o)
- together.o (mpi_issend_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(null_copyfnf.o)
- unres.o (mpi_null_copy_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(null_del_fnf.o)
- unres.o (mpi_null_delete_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probef.o)
- MP.o (mpi_probe_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recvf.o)
- unres.o (mpi_recv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reducef.o)
- energy_p_new_barrier.o (mpi_reduce_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterf.o)
- MREMD.o (mpi_scatter_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scattervf.o)
- minimize_p.o (mpi_scatterv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendf.o)
- unres.o (mpi_send_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusf2c.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o) (MPI_Status_f2c)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testf.o)
- together.o (mpi_test_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commitf.o)
- initialize_p.o (mpi_type_commit_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contigf.o)
- initialize_p.o (mpi_type_contiguous_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_indf.o)
- initialize_p.o (mpi_type_indexed_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitallf.o)
- energy_p_new_barrier.o (mpi_waitall_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtimef.o)
- unres.o (mpi_wtime_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(farg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (mpir_getarg_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_F_TRUE)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfcmn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (mpir_init_fcm_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chnodename.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o) (MPID_Node_name)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isendf.o) (MPI_Isend)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o) (MPI_Irecv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(test.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testf.o) (MPI_Test)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(mperror.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (MPIR_Error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probef.o) (MPI_Probe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitall.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitallf.o) (MPI_Waitall)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(send.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendf.o) (MPI_Send)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recvf.o) (MPI_Recv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o) (MPI_Iprobe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testall.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(test.o) (PMPI_Testall)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcount.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o) (MPI_Get_count)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issendf.o) (MPI_Issend)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commit.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commitf.o) (MPI_Type_commit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contig.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contigf.o) (MPI_Type_contiguous)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_ind.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_indf.o) (MPI_Type_indexed)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contig.o) (MPIR_Type_dup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abort.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abortf.o) (MPI_Abort)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(init.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (MPI_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusf2c.o) (MPIR_COMM_WORLD)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalizef.o) (MPI_Finalize)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errorstring.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(mperror.o) (MPI_Error_string)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Init_dtes)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errfree.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Errhandler_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtime.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtimef.o) (MPI_Wtime)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(nerrmsg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isend.o) (MPIR_Err_setmsg)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(msgqdllloc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Msg_queue_export)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(util_hbt.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_HBT_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(ptrcvt.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_PointerPerm)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bsendutil2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (MPIR_BsendRelease)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(keyval_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Keyval_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_getval.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Attr_get)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Attr_create_tree)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_putval.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Attr_put)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Group_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_incl.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_inclf.o) (MPI_Group_incl)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rank.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rankf.o) (MPI_Group_rank)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_CreateGroup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_group.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_groupf.o) (MPI_Comm_group)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_create.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_createf.o) (MPI_Comm_create)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_rank.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_rank)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_name_put.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPI_Comm_set_name)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Comm_make_coll)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_split.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_splitf.o) (MPI_Comm_split)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_create.o) (MPIR_Context_alloc)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_tranks.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(grouptranksf.o) (MPI_Group_translate_ranks)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_dup_fn)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(barrier.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Barrier)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bcast.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o) (PMPI_Bcast)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gather.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gatherf.o) (MPI_Gather)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatter.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterf.o) (MPI_Scatter)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scattervf.o) (MPI_Scatterv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgather.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgatherf.o) (MPI_Allgather)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reduce.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reducef.o) (MPI_Reduce)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allreduce.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_split.o) (PMPI_Allreduce)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(global_ops.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_MAXF)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(opfree.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Op_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(oputil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Op_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(inter_fns.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPIR_inter_collops)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPIR_intra_collops)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_scan.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (MPIR_intra_Scan)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(topo_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Topology_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(requestc2f.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o) (MPI_Request_c2f)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusc2f.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o) (MPI_Status_c2f)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(fstrutils.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o) (MPIR_cstr2fstr)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (p4_proc_info)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (bm_start)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_rm.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (rm_start)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (net_setup_anon_listener)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_cr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (create_remote_processes)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_conn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (handle_connection_interrupt)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_sr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (socket_close_conn)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_list.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (listener)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_secure.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_cr.o) (start_prog_error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(usc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (usc_MD_rollover_val)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitall.o) (MPID_RecvComplete)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2send.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testall.o) (MPID_SendIcomplete)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2init.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o) (MPID_devset)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2probe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobe.o) (MPID_Iprobe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(send.o) (MPID_SendDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hrecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recv.o) (MPID_RecvDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o) (MPID_Msg_rep)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2mpack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o) (MPID_PackMessage)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hssend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issend.o) (MPID_IssendDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bswap2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPID_Type_swap_copy)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chdebug.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o) (MPID_DEBUG_FILE)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2init.o) (MPID_CH_InitMsgPass)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chhetero.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPID_procinfo)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_P4_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(queue.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (MPID_Dump_queues)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cmnargs.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPID_ArgSqueeze)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sbcnst2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPID_SBinit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(session.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (MPID_Process_group_init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chpackflow.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_PacketFlowSetup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chcancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_FinishCancelPackets)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wait.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Wait)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Cancel)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendrecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o) (PMPI_Sendrecv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_extent.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_extent)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_hind.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_ind.o) (PMPI_Type_hindexed)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_lb.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_lb)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_struct.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o) (MPI_Type_struct)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pack_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Pack_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Pack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(unpack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Unpack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_proctable)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errset.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPI_Errhandler_set)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pkutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPIR_Unpack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(keyvalcreate.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(topo_util.o) (PMPI_Keyval_create)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_globals.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_global)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_MD.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (MD_initmem)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_error.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_args.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (process_args)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_alloc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (alloc_local_bm)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_debug.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_dprintf)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_procgroup.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_args.o) (p4_alloc_procgroup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_tsr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (p4_recv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_mon.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_tsr.o) (p4_moninit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_broadcast.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (p4_broadcastx)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2ssend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hssend.o) (MPID_SsendContig)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2cancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cancel.o) (MPID_SendCancel)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbeager.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Eagerb_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbrndv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Rndvb_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chchkdev.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Check_incoming)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chshort.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Short_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chflow.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbeager.o) (MPID_DebugFlow)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dmpipk.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pkutil.o) (MPIR_Pack_Hvector)
-xdrf_em64/libxdrf.a(libxdrf.o)
- geomout.o (xdrfint_)
-xdrf_em64/libxdrf.a(ftocstr.o)
- xdrf_em64/libxdrf.a(libxdrf.o) (ftocstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(etime.o)
- timing.o (etime_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(fdate.o)
- geomout.o (fdate_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(flush.o)
- unres.o (flush_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(getenv.o)
- parmread.o (getenv_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(system.o)
- readrtns_CSA.o (system_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_alloccstr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(system.o) (allocCstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_c2fstr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(fdate.o) (CstrToFstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o)
- unres.o (for_close)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__close_proc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_desc_item.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__key_desc_ret_item)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__io_return)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_errsns.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_alloccstr.o) (for_errsns_load)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_exit_handler.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for__exit_handler)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_getarg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(farg.o) (for_iargc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for__l_excpt_info)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o)
- readrtns_CSA.o (for_inquire)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for_check_env_name)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__create_lub)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_need_lf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o) (for__rm_from_lf_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_open.o)
- unres.o (for_open)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_pause.o)
- indexx.o (for_pause)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_put.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o) (for__write_output)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_reentrancy.o)
- unres.o (for_set_reentrancy)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rewind.o)
- misc.o (for_rewind)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o)
- readpdb.o (for_read_int_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_lis.o)
- readrtns_CSA.o (for_read_int_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq.o)
- randgens.o (for_read_seq)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq_fmt.o)
- unres.o (for_read_seq_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq_lis.o)
- readrtns_CSA.o (for_read_seq_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_stop.o)
- unres.o (for_stop_core)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_vm.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o) (for__set_signal_ops_during_vm)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wint_fmt.o)
- readrtns_CSA.o (for_write_int_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq.o)
- randgens.o (for_write_seq)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq_fmt.o)
- unres.o (for_write_seq_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq_lis.o)
- unres.o (for_write_seq_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_90_index.o)
- readrtns_CSA.o (for_f90_index)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fp_class.o)
- energy_p_new_barrier.o (for_is_nan_t_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_f90str.o)
- readrtns_CSA.o (for_cpystr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_portlib.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(flush.o) (flushqq_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o)
- readrtns_CSA.o (d_int_val)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(tbk_traceback.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (tbk_stack_trace)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o) (for__aio_lub_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_open_proc.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o) (for__compute_filename)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio_wrap.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o) (for__aio_pthread_self)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_int.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o) (cvt_text_to_integer)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_f.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_f_to_ieee_single)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_d.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_d_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_g.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_g_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cray.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_cray_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ibm_short.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ibm_short_to_ieee_single)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ibm_long.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ibm_long_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_double.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ieee_double_to_cray)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_single.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ieee_single_to_ibm_short)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_common_inquire.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o) (for__common_inquire)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_exit.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_pause.o) (for_exit)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_comp.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o) (for__format_compiler)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wint_fmt.o) (for__format_value)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_get.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq.o) (for__get_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_index.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_90_index.o) (for_index)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_intrp_fmt.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o) (for__interp_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_ldir_wfs.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_lis.o) (for__wfs_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt__globals.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_double.o) (vax_c)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_int_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_integer_to_text)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_data_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_data_to_text)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_log_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_boolean_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_data.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_text_to_data)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_log.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_text_to_boolean)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_t_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_s_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_x_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o) (cvtas_a_to_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o) (cvtas_a_to_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_s_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o) (cvtas_s_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_t_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o) (cvtas_t_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o) (cvtas_string_to_nan_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_string_to_nan_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o) (cvtas_a_to_x)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_x_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o) (cvtas_x_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_x.o) (cvtas_string_to_nan_x)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_globals.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_pten_word)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o) (cvtas_pten_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_64.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_pten_64)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_128.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_s_to_a.o) (cvtas_pten_128)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(acos.o)
- arcos.o (acos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(asin.o)
- surfatom.o (asin)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(atan2.o)
- local_move.o (atan2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o)
- cored.o (cbrt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o)
- energy_p_new_barrier.o (cos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o)
- parmread.o (exp2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o)
- MREMD.o (expf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o)
- readrtns_CSA.o (exp)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o)
- convert.o (fmod)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(f__powi4i4.o)
- map.o (__powi4i4)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(f__powr8i4.o)
- parmread.o (__powr8i4)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(acos.o) (__libm_error_support)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_sse2_sincos.o)
- chainbuild.o (__libm_sse2_sincos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (llroundf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (llround)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o)
- readrtns_CSA.o (log10)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o)
- gen_rand_conf.o (logf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_stub.o)
- energy_p_new_barrier.o (log)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (lroundf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (lround)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherrf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherrf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherrl.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherrl)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_stub.o)
- readrtns_CSA.o (pow)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_stub.o)
- intcartderiv.o (sin)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sqrt.o)
- cored.o (sqrt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_stub.o)
- gen_rand_conf.o (tan)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(truncf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (truncf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (trunc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o) (cbrt.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o) (cbrt.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_pnr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.N)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o) (exp2.L)
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+++ /dev/null
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC unres.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o arcos.o arcos.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o cartprint.o cartprint.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC chainbuild.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o convert.o convert.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC initialize_p.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC matmult.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC readrtns_CSA.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC parmread.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC gen_rand_conf.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o printmat.o printmat.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o map.o map.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o pinorm.o pinorm.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o randgens.o randgens.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o rescode.o rescode.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC intcor.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC timing.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o misc.o misc.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o intlocal.o intlocal.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC cartder.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC checkder_p.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC econstr_local.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC energy_p_new_barrier.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC energy_p_new-sep_barrier.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC gradient_p.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC minimize_p.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC sumsld.f
-ifort -c -w -g -d2 -CA -CB -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC cored.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC rmdd.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC geomout.F
-ifort -c -w -O0 -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC readpdb.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC regularize.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC thread.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o fitsq.o fitsq.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC mcm.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC mc.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o bond_move.o bond_move.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o refsys.o refsys.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o check_sc_distr.o check_sc_distr.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o check_bond.o check_bond.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o contact.o contact.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o djacob.o djacob.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o eigen.o eigen.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o blas.o blas.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o add.o add.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC entmcm.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC minim_mcmf.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC together.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC csa.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC minim_jlee.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC shift.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC diff12.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC bank.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC newconf.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC ran.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o indexx.o indexx.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC MP.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC compare_s1.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC prng_32.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC test.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o banach.o banach.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o distfit.o distfit.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC rmsd.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o elecont.o elecont.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC dihed_cons.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC sc_move.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o local_move.o local_move.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC intcartderiv.F
-ifort -c -w -O3 -ipo -ipo_obj -opt_report -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC lagrangian_lesyng.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC stochfric.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o kinetic_lesyng.o kinetic_lesyng.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC MD_A-MTS.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o moments.o moments.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o int_to_cart.o int_to_cart.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o surfatom.o surfatom.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o sort.o sort.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o muca_md.o muca_md.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC MREMD.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC rattle.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o gauss.o gauss.f
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC energy_split-sep.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DISNAN -DAMD64 -DPROCOR -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC q_measure.F
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include -c -o gnmr1.o gnmr1.f
-cc -DSGI -c proc_proc.c
-cc -o compinfo compinfo.c
-./compinfo | true
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include cinfo.f
-ifort -O3 -ip -w -Wl,-M unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o eigen.o blas.o add.o entmcm.o minim_mcmf.o together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o indexx.o MP.o compare_s1.o prng_32.o test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o sc_move.o local_move.o intcartderiv.o lagrangian_lesyng.o stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o q_measure.o gnmr1.o proc_proc.o cinfo.o -L/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB -o ../bin/unres_Tc_procor_oldparm_em64-D-finegrain.exe
-Archive member included because of file (symbol)
-
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abortf.o)
- readrtns_CSA.o (mpi_abort_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgatherf.o)
- initialize_p.o (mpi_allgather_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(barrierf.o)
- energy_p_new_barrier.o (mpi_barrier_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bcastf.o)
- unres.o (mpi_bcast_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_createf.o)
- MP.o (mpi_comm_create_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_groupf.o)
- initialize_p.o (mpi_comm_group_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_rankf.o)
- MP.o (mpi_comm_rank_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_sizef.o)
- MP.o (mpi_comm_size_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_splitf.o)
- MP.o (mpi_comm_split_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o)
- unres.o (mpi_dup_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalizef.o)
- unres.o (mpi_finalize_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gatherf.o)
- initialize_p.o (mpi_gather_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o)
- MP.o (mpi_get_count_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o)
- readrtns_CSA.o (mpi_get_processor_name_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_freef.o)
- initialize_p.o (mpi_group_free_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_inclf.o)
- initialize_p.o (mpi_group_incl_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rankf.o)
- MP.o (mpi_group_rank_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(grouptranksf.o)
- initialize_p.o (mpi_group_translate_ranks_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o)
- MP.o (mpi_init_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o)
- together.o (mpi_iprobe_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o)
- energy_p_new_barrier.o (mpi_irecv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isendf.o)
- energy_p_new_barrier.o (mpi_isend_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issendf.o)
- together.o (mpi_issend_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(null_copyfnf.o)
- unres.o (mpi_null_copy_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(null_del_fnf.o)
- unres.o (mpi_null_delete_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probef.o)
- MP.o (mpi_probe_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recvf.o)
- unres.o (mpi_recv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reducef.o)
- energy_p_new_barrier.o (mpi_reduce_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterf.o)
- MREMD.o (mpi_scatter_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scattervf.o)
- minimize_p.o (mpi_scatterv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendf.o)
- unres.o (mpi_send_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusf2c.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o) (MPI_Status_f2c)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testf.o)
- together.o (mpi_test_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commitf.o)
- initialize_p.o (mpi_type_commit_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contigf.o)
- initialize_p.o (mpi_type_contiguous_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_indf.o)
- initialize_p.o (mpi_type_indexed_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitallf.o)
- energy_p_new_barrier.o (mpi_waitall_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtimef.o)
- unres.o (mpi_wtime_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(farg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (mpir_getarg_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_F_TRUE)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfcmn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (mpir_init_fcm_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chnodename.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o) (MPID_Node_name)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isendf.o) (MPI_Isend)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o) (MPI_Irecv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(test.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testf.o) (MPI_Test)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(mperror.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (MPIR_Error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probef.o) (MPI_Probe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitall.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitallf.o) (MPI_Waitall)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(send.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendf.o) (MPI_Send)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recvf.o) (MPI_Recv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o) (MPI_Iprobe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testall.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(test.o) (PMPI_Testall)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcount.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o) (MPI_Get_count)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issendf.o) (MPI_Issend)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commit.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commitf.o) (MPI_Type_commit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contig.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contigf.o) (MPI_Type_contiguous)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_ind.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_indf.o) (MPI_Type_indexed)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contig.o) (MPIR_Type_dup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abort.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abortf.o) (MPI_Abort)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(init.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (MPI_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusf2c.o) (MPIR_COMM_WORLD)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalizef.o) (MPI_Finalize)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errorstring.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(mperror.o) (MPI_Error_string)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Init_dtes)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errfree.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Errhandler_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtime.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtimef.o) (MPI_Wtime)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(nerrmsg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isend.o) (MPIR_Err_setmsg)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(msgqdllloc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Msg_queue_export)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(util_hbt.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_HBT_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(ptrcvt.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_PointerPerm)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bsendutil2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (MPIR_BsendRelease)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(keyval_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Keyval_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_getval.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Attr_get)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Attr_create_tree)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_putval.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Attr_put)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Group_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_incl.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_inclf.o) (MPI_Group_incl)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rank.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rankf.o) (MPI_Group_rank)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_CreateGroup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_group.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_groupf.o) (MPI_Comm_group)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_create.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_createf.o) (MPI_Comm_create)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_rank.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_rank)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_name_put.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPI_Comm_set_name)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Comm_make_coll)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_split.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_splitf.o) (MPI_Comm_split)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_create.o) (MPIR_Context_alloc)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_tranks.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(grouptranksf.o) (MPI_Group_translate_ranks)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_dup_fn)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(barrier.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Barrier)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bcast.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o) (PMPI_Bcast)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gather.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gatherf.o) (MPI_Gather)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatter.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterf.o) (MPI_Scatter)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scattervf.o) (MPI_Scatterv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgather.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgatherf.o) (MPI_Allgather)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reduce.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reducef.o) (MPI_Reduce)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allreduce.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_split.o) (PMPI_Allreduce)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(global_ops.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_MAXF)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(opfree.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Op_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(oputil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Op_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(inter_fns.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPIR_inter_collops)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPIR_intra_collops)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_scan.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (MPIR_intra_Scan)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(topo_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Topology_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(requestc2f.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o) (MPI_Request_c2f)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusc2f.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o) (MPI_Status_c2f)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(fstrutils.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o) (MPIR_cstr2fstr)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (p4_proc_info)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (bm_start)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_rm.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (rm_start)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (net_setup_anon_listener)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_cr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (create_remote_processes)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_conn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (handle_connection_interrupt)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_sr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (socket_close_conn)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_list.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (listener)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_secure.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_cr.o) (start_prog_error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(usc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (usc_MD_rollover_val)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitall.o) (MPID_RecvComplete)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2send.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testall.o) (MPID_SendIcomplete)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2init.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o) (MPID_devset)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2probe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobe.o) (MPID_Iprobe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(send.o) (MPID_SendDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hrecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recv.o) (MPID_RecvDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o) (MPID_Msg_rep)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2mpack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o) (MPID_PackMessage)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hssend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issend.o) (MPID_IssendDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bswap2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPID_Type_swap_copy)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chdebug.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o) (MPID_DEBUG_FILE)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2init.o) (MPID_CH_InitMsgPass)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chhetero.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPID_procinfo)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_P4_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(queue.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (MPID_Dump_queues)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cmnargs.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPID_ArgSqueeze)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sbcnst2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPID_SBinit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(session.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (MPID_Process_group_init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chpackflow.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_PacketFlowSetup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chcancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_FinishCancelPackets)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wait.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Wait)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Cancel)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendrecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o) (PMPI_Sendrecv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_extent.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_extent)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_hind.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_ind.o) (PMPI_Type_hindexed)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_lb.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_lb)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_struct.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o) (MPI_Type_struct)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pack_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Pack_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Pack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(unpack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Unpack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_proctable)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errset.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPI_Errhandler_set)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pkutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPIR_Unpack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(keyvalcreate.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(topo_util.o) (PMPI_Keyval_create)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_globals.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_global)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_MD.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (MD_initmem)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_error.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_args.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (process_args)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_alloc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (alloc_local_bm)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_debug.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_dprintf)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_procgroup.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_args.o) (p4_alloc_procgroup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_tsr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (p4_recv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_mon.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_tsr.o) (p4_moninit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_broadcast.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (p4_broadcastx)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2ssend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hssend.o) (MPID_SsendContig)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2cancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cancel.o) (MPID_SendCancel)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbeager.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Eagerb_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbrndv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Rndvb_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chchkdev.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Check_incoming)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chshort.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Short_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chflow.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbeager.o) (MPID_DebugFlow)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dmpipk.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pkutil.o) (MPIR_Pack_Hvector)
-xdrf_em64/libxdrf.a(libxdrf.o)
- geomout.o (xdrfint_)
-xdrf_em64/libxdrf.a(ftocstr.o)
- xdrf_em64/libxdrf.a(libxdrf.o) (ftocstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(etime.o)
- timing.o (etime_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(fdate.o)
- geomout.o (fdate_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(flush.o)
- unres.o (flush_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(getenv.o)
- parmread.o (getenv_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(system.o)
- readrtns_CSA.o (system_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_alloccstr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(system.o) (allocCstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_c2fstr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(fdate.o) (CstrToFstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o)
- unres.o (for_close)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__close_proc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_desc_item.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__key_desc_ret_item)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__io_return)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_errsns.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_alloccstr.o) (for_errsns_load)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_exit_handler.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for__exit_handler)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_getarg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(farg.o) (for_iargc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for__l_excpt_info)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o)
- readrtns_CSA.o (for_inquire)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for_check_env_name)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__create_lub)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_need_lf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o) (for__rm_from_lf_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_open.o)
- unres.o (for_open)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_pause.o)
- indexx.o (for_pause)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_put.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o) (for__write_output)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_reentrancy.o)
- unres.o (for_set_reentrancy)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rewind.o)
- misc.o (for_rewind)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o)
- readpdb.o (for_read_int_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_lis.o)
- readrtns_CSA.o (for_read_int_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq.o)
- randgens.o (for_read_seq)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq_fmt.o)
- unres.o (for_read_seq_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq_lis.o)
- readrtns_CSA.o (for_read_seq_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_stop.o)
- unres.o (for_stop_core)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_vm.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o) (for__set_signal_ops_during_vm)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wint_fmt.o)
- readrtns_CSA.o (for_write_int_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq.o)
- randgens.o (for_write_seq)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq_fmt.o)
- unres.o (for_write_seq_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq_lis.o)
- unres.o (for_write_seq_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_90_index.o)
- readrtns_CSA.o (for_f90_index)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fp_class.o)
- energy_p_new_barrier.o (for_is_nan_t_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_f90str.o)
- readrtns_CSA.o (for_cpystr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_portlib.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(flush.o) (flushqq_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o)
- readrtns_CSA.o (d_int_val)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(tbk_traceback.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (tbk_stack_trace)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o) (for__aio_lub_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_open_proc.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o) (for__compute_filename)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio_wrap.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o) (for__aio_pthread_self)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_int.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o) (cvt_text_to_integer)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_f.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_f_to_ieee_single)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_d.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_d_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_g.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_g_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cray.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_cray_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ibm_short.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ibm_short_to_ieee_single)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ibm_long.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ibm_long_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_double.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ieee_double_to_cray)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_single.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ieee_single_to_ibm_short)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_common_inquire.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o) (for__common_inquire)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_exit.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_pause.o) (for_exit)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_comp.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o) (for__format_compiler)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wint_fmt.o) (for__format_value)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_get.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq.o) (for__get_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_index.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_90_index.o) (for_index)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_intrp_fmt.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o) (for__interp_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_ldir_wfs.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_lis.o) (for__wfs_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt__globals.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_double.o) (vax_c)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_int_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_integer_to_text)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_data_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_data_to_text)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_log_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_boolean_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_data.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_text_to_data)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_log.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_text_to_boolean)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_t_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_s_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_x_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o) (cvtas_a_to_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o) (cvtas_a_to_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_s_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o) (cvtas_s_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_t_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o) (cvtas_t_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o) (cvtas_string_to_nan_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_string_to_nan_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o) (cvtas_a_to_x)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_x_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o) (cvtas_x_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_x.o) (cvtas_string_to_nan_x)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_globals.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_pten_word)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o) (cvtas_pten_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_64.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_pten_64)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_128.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_s_to_a.o) (cvtas_pten_128)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(acos.o)
- arcos.o (acos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(asin.o)
- surfatom.o (asin)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(atan2.o)
- local_move.o (atan2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o)
- cored.o (cbrt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o)
- energy_p_new_barrier.o (cos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o)
- parmread.o (exp2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o)
- MREMD.o (expf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o)
- readrtns_CSA.o (exp)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o)
- convert.o (fmod)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(f__powi4i4.o)
- map.o (__powi4i4)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(f__powr8i4.o)
- parmread.o (__powr8i4)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(acos.o) (__libm_error_support)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_sse2_sincos.o)
- chainbuild.o (__libm_sse2_sincos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (llroundf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (llround)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o)
- readrtns_CSA.o (log10)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o)
- gen_rand_conf.o (logf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_stub.o)
- energy_p_new_barrier.o (log)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (lroundf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (lround)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherrf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherrf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherrl.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherrl)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_stub.o)
- readrtns_CSA.o (pow)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_stub.o)
- intcartderiv.o (sin)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sqrt.o)
- cored.o (sqrt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_stub.o)
- gen_rand_conf.o (tan)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(truncf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (truncf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (trunc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o) (cbrt.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o) (cbrt.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_pnr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.N)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o) (exp2.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o) (exp2.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o) (exp.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o) (expf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o) (expf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o) (exp.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_table.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_gen.o) (__libm_exp_table_128)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o) (fmod.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o) (fmod.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_reduce_pio2.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_sse2_sincos.o) (__libm_reduce_pio2d)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o) (llround.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o) (llroundf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o) (llroundf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o) (llround.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o) (log10.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o) (log10.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_stub.o) (log.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o) (logf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o) (logf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_table.o)
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-OUTPUT(../bin/unres_Tc_procor_oldparm_em64-D-finegrain.exe elf64-x86-64)
+++ /dev/null
-cc -o compinfo compinfo.c
-./compinfo | true
-ifort -c -O3 -ip -w -I/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/include cinfo.f
-ifort -O3 -ip -w -Wl,-M unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o eigen.o blas.o add.o entmcm.o minim_mcmf.o together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o indexx.o MP.o compare_s1.o prng_32.o test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o sc_move.o local_move.o intcartderiv.o lagrangian_lesyng.o stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o q_measure.o gnmr1.o proc_proc.o cinfo.o -L/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB -o ../bin/unres_Tc_procor_oldparm_em64-D-finegrain.exe
-Archive member included because of file (symbol)
-
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abortf.o)
- readrtns_CSA.o (mpi_abort_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgatherf.o)
- initialize_p.o (mpi_allgather_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(barrierf.o)
- energy_p_new_barrier.o (mpi_barrier_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bcastf.o)
- unres.o (mpi_bcast_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_createf.o)
- MP.o (mpi_comm_create_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_groupf.o)
- initialize_p.o (mpi_comm_group_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_rankf.o)
- MP.o (mpi_comm_rank_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_sizef.o)
- MP.o (mpi_comm_size_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_splitf.o)
- MP.o (mpi_comm_split_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o)
- unres.o (mpi_dup_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalizef.o)
- unres.o (mpi_finalize_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gatherf.o)
- initialize_p.o (mpi_gather_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o)
- MP.o (mpi_get_count_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o)
- readrtns_CSA.o (mpi_get_processor_name_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_freef.o)
- initialize_p.o (mpi_group_free_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_inclf.o)
- initialize_p.o (mpi_group_incl_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rankf.o)
- MP.o (mpi_group_rank_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(grouptranksf.o)
- initialize_p.o (mpi_group_translate_ranks_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o)
- MP.o (mpi_init_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o)
- together.o (mpi_iprobe_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o)
- energy_p_new_barrier.o (mpi_irecv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isendf.o)
- energy_p_new_barrier.o (mpi_isend_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issendf.o)
- together.o (mpi_issend_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(null_copyfnf.o)
- unres.o (mpi_null_copy_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(null_del_fnf.o)
- unres.o (mpi_null_delete_fn_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probef.o)
- MP.o (mpi_probe_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recvf.o)
- unres.o (mpi_recv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reducef.o)
- energy_p_new_barrier.o (mpi_reduce_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterf.o)
- MREMD.o (mpi_scatter_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scattervf.o)
- minimize_p.o (mpi_scatterv_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendf.o)
- unres.o (mpi_send_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusf2c.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o) (MPI_Status_f2c)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testf.o)
- together.o (mpi_test_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commitf.o)
- initialize_p.o (mpi_type_commit_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contigf.o)
- initialize_p.o (mpi_type_contiguous_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_indf.o)
- initialize_p.o (mpi_type_indexed_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitallf.o)
- energy_p_new_barrier.o (mpi_waitall_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtimef.o)
- unres.o (mpi_wtime_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(farg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (mpir_getarg_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_F_TRUE)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfcmn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (mpir_init_fcm_)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chnodename.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o) (MPID_Node_name)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isendf.o) (MPI_Isend)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o) (MPI_Irecv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(test.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testf.o) (MPI_Test)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(mperror.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (MPIR_Error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(probef.o) (MPI_Probe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitall.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitallf.o) (MPI_Waitall)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(send.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendf.o) (MPI_Send)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recvf.o) (MPI_Recv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o) (MPI_Iprobe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testall.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(test.o) (PMPI_Testall)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcount.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getcountf.o) (MPI_Get_count)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issendf.o) (MPI_Issend)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commit.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_commitf.o) (MPI_Type_commit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contig.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contigf.o) (MPI_Type_contiguous)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_ind.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_indf.o) (MPI_Type_indexed)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_contig.o) (MPIR_Type_dup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abort.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(abortf.o) (MPI_Abort)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(init.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initf.o) (MPI_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusf2c.o) (MPIR_COMM_WORLD)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalizef.o) (MPI_Finalize)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errorstring.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(mperror.o) (MPI_Error_string)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Init_dtes)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errfree.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Errhandler_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtime.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wtimef.o) (MPI_Wtime)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(nerrmsg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(isend.o) (MPIR_Err_setmsg)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(msgqdllloc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Msg_queue_export)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(util_hbt.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_HBT_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(ptrcvt.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_PointerPerm)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bsendutil2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (MPIR_BsendRelease)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(keyval_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Keyval_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_getval.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Attr_get)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Attr_create_tree)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(attr_putval.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o) (PMPI_Attr_put)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Group_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_incl.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_inclf.o) (MPI_Group_incl)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rank.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_rankf.o) (MPI_Group_rank)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_CreateGroup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_group.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_groupf.o) (MPI_Comm_group)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_create.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_createf.o) (MPI_Comm_create)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_rank.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_rank)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_name_put.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPI_Comm_set_name)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Comm_make_coll)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_split.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_splitf.o) (MPI_Comm_split)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_create.o) (MPIR_Context_alloc)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(group_tranks.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(grouptranksf.o) (MPI_Group_translate_ranks)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_dup_fn)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(barrier.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Barrier)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bcast.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o) (PMPI_Bcast)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gather.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(gatherf.o) (MPI_Gather)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatter.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterf.o) (MPI_Scatter)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scatterv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(scattervf.o) (MPI_Scatterv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgather.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allgatherf.o) (MPI_Allgather)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reduce.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(reducef.o) (MPI_Reduce)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(allreduce.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_split.o) (PMPI_Allreduce)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(global_ops.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_MAXF)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(opfree.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (PMPI_Op_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(oputil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Op_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(inter_fns.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPIR_inter_collops)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPIR_intra_collops)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_scan.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (MPIR_intra_Scan)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(topo_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_Topology_Init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(requestc2f.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(irecvf.o) (MPI_Request_c2f)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(statusc2f.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobef.o) (MPI_Status_c2f)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(fstrutils.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(getpnamef.o) (MPIR_cstr2fstr)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (p4_proc_info)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (bm_start)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_rm.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (rm_start)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_util.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (net_setup_anon_listener)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_cr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (create_remote_processes)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_conn.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (handle_connection_interrupt)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_sr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (socket_close_conn)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_list.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (listener)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_secure.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_sock_cr.o) (start_prog_error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(usc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (usc_MD_rollover_val)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(waitall.o) (MPID_RecvComplete)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2send.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(testall.o) (MPID_SendIcomplete)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2init.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o) (MPID_devset)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2probe.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(iprobe.o) (MPID_Iprobe)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(send.o) (MPID_SendDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hrecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(recv.o) (MPID_RecvDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o) (MPID_Msg_rep)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2mpack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hsend.o) (MPID_PackMessage)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hssend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(issend.o) (MPID_IssendDatatype)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(bswap2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPID_Type_swap_copy)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chdebug.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2recv.o) (MPID_DEBUG_FILE)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2init.o) (MPID_CH_InitMsgPass)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chhetero.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPID_procinfo)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_P4_Init)
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- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(finalize.o) (MPID_Dump_queues)
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- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPID_ArgSqueeze)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sbcnst2.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPID_SBinit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(session.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (MPID_Process_group_init)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chpackflow.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_PacketFlowSetup)
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- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_FinishCancelPackets)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(wait.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Wait)
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- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Cancel)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(sendrecv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(context_util.o) (PMPI_Sendrecv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_extent.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_extent)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_free.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_free)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_hind.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_ind.o) (PMPI_Type_hindexed)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_lb.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_lb)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(type_struct.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o) (MPI_Type_struct)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pack_size.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Pack_size)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Pack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(unpack.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Unpack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initutil.o) (MPIR_proctable)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(errset.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(comm_util.o) (MPI_Errhandler_set)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pkutil.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2pack.o) (MPIR_Unpack)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(keyvalcreate.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(topo_util.o) (PMPI_Keyval_create)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_globals.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_global)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_MD.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (MD_initmem)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_error.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_error)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_args.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (process_args)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_alloc.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_bm.o) (alloc_local_bm)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_debug.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_utils.o) (p4_dprintf)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_procgroup.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_args.o) (p4_alloc_procgroup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_tsr.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (p4_recv)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_mon.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_tsr.o) (p4_moninit)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_broadcast.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o) (p4_broadcastx)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2ssend.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2hssend.o) (MPID_SsendContig)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(adi2cancel.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(cancel.o) (MPID_SendCancel)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbeager.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Eagerb_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbrndv.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Rndvb_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chchkdev.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Check_incoming)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chshort.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Short_setup)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chflow.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(chbeager.o) (MPID_DebugFlow)
-/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(dmpipk.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(pkutil.o) (MPIR_Pack_Hvector)
-xdrf_em64/libxdrf.a(libxdrf.o)
- geomout.o (xdrfint_)
-xdrf_em64/libxdrf.a(ftocstr.o)
- xdrf_em64/libxdrf.a(libxdrf.o) (ftocstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(etime.o)
- timing.o (etime_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(fdate.o)
- geomout.o (fdate_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(flush.o)
- unres.o (flush_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(getenv.o)
- parmread.o (getenv_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(system.o)
- readrtns_CSA.o (system_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_alloccstr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(system.o) (allocCstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_c2fstr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(fdate.o) (CstrToFstr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o)
- unres.o (for_close)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__close_proc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_desc_item.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__key_desc_ret_item)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__io_return)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_errsns.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(utility_alloccstr.o) (for_errsns_load)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_exit_handler.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for__exit_handler)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_getarg.o)
- /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(farg.o) (for_iargc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for__l_excpt_info)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o)
- readrtns_CSA.o (for_inquire)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (for_check_env_name)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close.o) (for__create_lub)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_need_lf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o) (for__rm_from_lf_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_open.o)
- unres.o (for_open)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_pause.o)
- indexx.o (for_pause)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_put.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_close_proc.o) (for__write_output)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_reentrancy.o)
- unres.o (for_set_reentrancy)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rewind.o)
- misc.o (for_rewind)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o)
- readpdb.o (for_read_int_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_lis.o)
- readrtns_CSA.o (for_read_int_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq.o)
- randgens.o (for_read_seq)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq_fmt.o)
- unres.o (for_read_seq_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq_lis.o)
- readrtns_CSA.o (for_read_seq_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_stop.o)
- unres.o (for_stop_core)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_vm.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o) (for__set_signal_ops_during_vm)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wint_fmt.o)
- readrtns_CSA.o (for_write_int_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq.o)
- randgens.o (for_write_seq)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq_fmt.o)
- unres.o (for_write_seq_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wseq_lis.o)
- unres.o (for_write_seq_lis)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_90_index.o)
- readrtns_CSA.o (for_f90_index)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fp_class.o)
- energy_p_new_barrier.o (for_is_nan_t_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_f90str.o)
- readrtns_CSA.o (for_cpystr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_portlib.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifport.a(flush.o) (flushqq_)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o)
- readrtns_CSA.o (d_int_val)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(tbk_traceback.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_diags_intel.o) (tbk_stack_trace)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o) (for__aio_lub_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_open_proc.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o) (for__compute_filename)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio_wrap.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o) (for__aio_pthread_self)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_int.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_lub_mgt.o) (cvt_text_to_integer)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_f.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_f_to_ieee_single)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_d.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_d_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_vax_g.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_vax_g_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cray.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_cray_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ibm_short.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ibm_short_to_ieee_single)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ibm_long.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ibm_long_to_ieee_double)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_double.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ieee_double_to_cray)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_single.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_io_util.o) (cvt_ieee_single_to_ibm_short)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_common_inquire.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_inquire.o) (for__common_inquire)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_exit.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_pause.o) (for_exit)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_comp.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o) (for__format_compiler)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_wint_fmt.o) (for__format_value)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_get.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rseq.o) (for__get_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_index.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_90_index.o) (for_index)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_intrp_fmt.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_fmt.o) (for__interp_fmt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_ldir_wfs.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_rint_lis.o) (for__wfs_table)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt__globals.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_ieee_double.o) (vax_c)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_int_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_integer_to_text)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_data_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_data_to_text)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_log_to_text.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_boolean_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_data.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_text_to_data)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_text_to_log.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_text_to_boolean)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_t_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_s_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_fmt_val.o) (cvt_ieee_x_to_text_ex)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o) (cvtas_a_to_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o) (cvtas_a_to_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_s_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_s.o) (cvtas_s_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_t_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_t.o) (cvtas_t_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_s.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o) (cvtas_string_to_nan_s)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_string_to_nan_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o) (cvtas_a_to_x)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_x_to_a.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvt_cvtas_x.o) (cvtas_x_to_a)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_nan_x.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_x.o) (cvtas_string_to_nan_x)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_globals.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_pten_word)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_t.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_s.o) (cvtas_pten_t)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_64.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_a_to_t.o) (cvtas_pten_64)
-/opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_pow_ten_128.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(cvtas_s_to_a.o) (cvtas_pten_128)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(acos.o)
- arcos.o (acos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(asin.o)
- surfatom.o (asin)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(atan2.o)
- local_move.o (atan2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o)
- cored.o (cbrt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o)
- energy_p_new_barrier.o (cos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o)
- parmread.o (exp2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o)
- MREMD.o (expf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o)
- readrtns_CSA.o (exp)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o)
- convert.o (fmod)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(f__powi4i4.o)
- map.o (__powi4i4)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(f__powr8i4.o)
- parmread.o (__powr8i4)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(acos.o) (__libm_error_support)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_sse2_sincos.o)
- chainbuild.o (__libm_sse2_sincos)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (llroundf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (llround)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o)
- readrtns_CSA.o (log10)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o)
- gen_rand_conf.o (logf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_stub.o)
- energy_p_new_barrier.o (log)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (lroundf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (lround)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherrf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherrf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherrl.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherrl)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(matherr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_error.o) (matherr)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_stub.o)
- readrtns_CSA.o (pow)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_stub.o)
- intcartderiv.o (sin)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sqrt.o)
- cored.o (sqrt)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_stub.o)
- gen_rand_conf.o (tan)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(truncf.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (truncf)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_stub.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_mi_int.o) (trunc)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o) (cbrt.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cbrt_stub.o) (cbrt.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_pnr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(cos_stub.o) (cos.N)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o) (exp2.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_stub.o) (exp2.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o) (exp.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o) (expf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(expf_stub.o) (expf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_stub.o) (exp.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp_table.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(exp2_gen.o) (__libm_exp_table_128)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o) (fmod.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(fmod_stub.o) (fmod.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_reduce_pio2.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(libm_sse2_sincos.o) (__libm_reduce_pio2d)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o) (llround.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o) (llroundf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llroundf_stub.o) (llroundf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(llround_stub.o) (llround.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o) (log10.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log10_stub.o) (log10.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_stub.o) (log.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o) (logf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_stub.o) (logf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_table.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_gen.o) (__libm_logf_table_256)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(log_stub.o) (log.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_stub.o) (lround.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_stub.o) (lroundf.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lroundf_stub.o) (lroundf.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(lround_stub.o) (lround.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_stub.o) (pow.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(pow_stub.o) (pow.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(rcp_table.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(logf_gen.o) (__libm_rcp_table_256)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_stub.o) (sin.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_stub.o) (sin.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_pnr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(sin_stub.o) (sin.N)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_stub.o) (tan.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(tan_stub.o) (tan.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_ct.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_stub.o) (trunc.L)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_gen.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_stub.o) (trunc.A)
-/opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_pnr.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libimf.a(trunc_stub.o) (trunc.N)
-/opt/intel/Compiler/11.1/046/lib/intel64/libsvml.a(svml_stub_dcos2.o)
- energy_p_new_barrier.o (__svml_cos2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libsvml.a(svml_stub_dsin2.o)
- energy_p_new_barrier.o (__svml_sin2)
-/opt/intel/Compiler/11.1/046/lib/intel64/libsvml.a(svml_e9_dcos2.o)
- /opt/intel/Compiler/11.1/046/lib/intel64/libsvml.a(svml_stub_dcos2.o) (__svml_cos2.R)
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-Memory Configuration
-
-Name Origin Length Attributes
-*default* 0x0000000000000000 0xffffffffffffffff
-
-Linker script and memory map
-
-LOAD /usr/lib/gcc/x86_64-redhat-linux/4.4.5/../../../../lib64/crt1.o
-LOAD /usr/lib/gcc/x86_64-redhat-linux/4.4.5/../../../../lib64/crti.o
-LOAD /usr/lib/gcc/x86_64-redhat-linux/4.4.5/crtbegin.o
-LOAD /opt/intel/Compiler/11.1/046/lib/intel64/for_main.o
-LOAD unres.o
-LOAD arcos.o
-LOAD cartprint.o
-LOAD chainbuild.o
-LOAD convert.o
-LOAD initialize_p.o
-LOAD matmult.o
-LOAD readrtns_CSA.o
-LOAD parmread.o
-LOAD gen_rand_conf.o
-LOAD printmat.o
-LOAD map.o
-LOAD pinorm.o
-LOAD randgens.o
-LOAD rescode.o
-LOAD intcor.o
-LOAD timing.o
-LOAD misc.o
-LOAD intlocal.o
-LOAD cartder.o
-LOAD checkder_p.o
-LOAD econstr_local.o
-LOAD energy_p_new_barrier.o
-LOAD energy_p_new-sep_barrier.o
-LOAD gradient_p.o
-LOAD minimize_p.o
-LOAD sumsld.o
-LOAD cored.o
-LOAD rmdd.o
-LOAD geomout.o
-LOAD readpdb.o
-LOAD regularize.o
-LOAD thread.o
-LOAD fitsq.o
-LOAD mcm.o
-LOAD mc.o
-LOAD bond_move.o
-LOAD refsys.o
-LOAD check_sc_distr.o
-LOAD check_bond.o
-LOAD contact.o
-LOAD djacob.o
-LOAD eigen.o
-LOAD blas.o
-LOAD add.o
-LOAD entmcm.o
-LOAD minim_mcmf.o
-LOAD together.o
-LOAD csa.o
-LOAD minim_jlee.o
-LOAD shift.o
-LOAD diff12.o
-LOAD bank.o
-LOAD newconf.o
-LOAD ran.o
-LOAD indexx.o
-LOAD MP.o
-LOAD compare_s1.o
-LOAD prng_32.o
-LOAD test.o
-LOAD banach.o
-LOAD distfit.o
-LOAD rmsd.o
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- .debug_line 0x00000000000016bf 0x0 /opt/intel/Compiler/11.1/046/lib/intel64/libsvml.a(svml_stub_dcos2.o)
- .debug_line 0x00000000000016bf 0x0 /opt/intel/Compiler/11.1/046/lib/intel64/libsvml.a(svml_stub_dsin2.o)
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-
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- *(.debug_macinfo)
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+++ /dev/null
- text data bss dec hex filename
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c and Stokes' radii of the peptide group and side chains
c
#ifdef CRYST_BOND
- read (ibond,*) vbldp0,akp,mp,ip,pstok
+ read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok
do i=1,ntyp
nbondterm(i)=1
read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
endif
enddo
#else
- read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+ read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i)),msc(i),isc(i),restok(i)
+++ /dev/null
-<PDB 3.0>
-lang fortran
-
-so#1 readrtns_CSA.pp.F
-
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-so#2 DIMENSIONS
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-so#3 mpif.h
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-so#4 COMMON.SETUP
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-so#5 COMMON.CONTROL
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-so#6 COMMON.SBRIDGE
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-so#7 COMMON.IOUNITS
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-so#8 DIMENSIONS
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-so#9 mpif.h
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-so#10 COMMON.IOUNITS
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-so#11 COMMON.TIME1
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-so#12 COMMON.THREAD
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-so#13 COMMON.SBRIDGE
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-so#14 COMMON.CONTROL
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-so#15 COMMON.MCM
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-so#16 COMMON.MAP
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-so#17 COMMON.HEADER
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-so#18 COMMON.CSA
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-so#19 COMMON.CHAIN
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-so#20 COMMON.MUCA
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-so#21 COMMON.MD
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-so#23 COMMON.SETUP
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-so#24 DIMENSIONS
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-so#25 COMMON.IOUNITS
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-so#26 COMMON.TIME1
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-so#27 COMMON.MD
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-so#28 COMMON.LANGEVIN.lang0
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-so#29 COMMON.INTERACT
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-so#30 COMMON.NAMES
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-so#31 COMMON.GEO
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-so#32 COMMON.REMD
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-so#33 COMMON.CONTROL
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-so#34 COMMON.SETUP
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-so#35 DIMENSIONS
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-so#36 COMMON.IOUNITS
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-so#37 COMMON.TIME1
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-so#38 COMMON.MD
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-so#39 COMMON.LANGEVIN.lang0
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-so#41 COMMON.NAMES
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-so#42 COMMON.GEO
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-so#44 COMMON.CONTROL
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-so#46 DIMENSIONS
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-so#47 mpif.h
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-so#48 COMMON.IOUNITS
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-so#49 COMMON.GEO
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-so#50 COMMON.VAR
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-so#51 COMMON.INTERACT
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-so#52 COMMON.LOCAL
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-so#53 COMMON.NAMES
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-so#54 COMMON.CHAIN
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-so#55 COMMON.FFIELD
-
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-so#56 COMMON.SBRIDGE
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-so#57 COMMON.HEADER
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-so#58 COMMON.CONTROL
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-so#59 COMMON.DBASE
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-so#60 COMMON.THREAD
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-so#61 COMMON.CONTACTS
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-so#62 COMMON.TORCNSTR
-
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-so#63 COMMON.TIME1
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-so#64 COMMON.BOUNDS
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-so#65 COMMON.MD
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-so#66 COMMON.SETUP
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-so#67 DIMENSIONS
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-so#68 mpif.h
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-so#69 COMMON.IOUNITS
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-so#70 COMMON.GEO
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-so#71 COMMON.VAR
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-so#72 COMMON.INTERACT
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-so#73 COMMON.LOCAL
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-so#74 COMMON.NAMES
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-so#75 COMMON.CHAIN
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-so#76 COMMON.FFIELD
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-rkind fext
-rstart so#1 546 7
-rstmt st#1 fassign so#1 571 42 so#1 571 47 NA NA
-rstmt st#0 fsingle_if so#1 571 7 so#1 571 47 st#2 st#1
-rstmt st#3 fassign so#1 574 28 so#1 574 39 NA NA
-rstmt st#2 fsingle_if so#1 574 7 so#1 574 39 st#4 st#3
-rstmt st#4 fassign so#1 575 7 so#1 575 20 st#5 NA
-rstmt st#5 fassign so#1 576 7 so#1 576 21 st#6 NA
-rstmt st#6 fassign so#1 577 7 so#1 577 22 st#7 NA
-rstmt st#7 fassign so#1 578 7 so#1 578 22 st#8 NA
-rstmt st#8 fassign so#1 579 7 so#1 579 23 st#9 NA
-rstmt st#9 fassign so#1 580 7 so#1 580 23 st#10 NA
-rstmt st#10 fassign so#1 581 7 so#1 581 24 st#11 NA
-rstmt st#11 fassign so#1 582 7 so#1 582 23 st#12 NA
-rstmt st#12 fassign so#1 583 7 so#1 583 23 st#13 NA
-rstmt st#13 fassign so#1 584 7 so#1 584 24 st#14 NA
-rstmt st#14 fassign so#1 585 7 so#1 585 22 st#15 NA
-rstmt st#15 fassign so#1 586 7 so#1 586 24 st#16 NA
-rstmt st#16 fassign so#1 587 7 so#1 587 22 st#17 NA
-rstmt st#17 fassign so#1 588 7 so#1 588 24 st#18 NA
-rstmt st#18 fassign so#1 589 7 so#1 589 25 st#19 NA
-rstmt st#19 fassign so#1 590 7 so#1 590 24 st#20 NA
-rstmt st#20 fassign so#1 591 7 so#1 591 23 st#21 NA
-rstmt st#21 fassign so#1 592 7 so#1 592 24 st#22 NA
-rstmt st#22 fassign so#1 593 7 so#1 593 24 st#23 NA
-rstmt st#24 fio so#1 595 8 so#1 597 21 NA NA
-rstmt st#23 fsingle_if so#1 594 7 so#1 597 21 st#25 st#24
-rstmt st#25 flabel so#1 598 1 NULL 0 0 st#26 NA
-rstmt st#28 fio so#1 619 9 so#1 620 50 st#29 NA
-rstmt st#29 fio so#1 621 9 so#1 623 64 NA NA
-rstmt st#31 fio so#1 625 9 so#1 626 50 NA NA
-rstmt st#30 fif so#1 624 8 so#1 627 12 NA st#31
-rstmt st#27 fif so#1 618 8 so#1 627 12 st#32 st#28 st#30
-rstmt st#32 fio so#1 628 8 so#1 629 57 st#33 NA
-rstmt st#33 fio so#1 630 8 so#1 631 62 NA NA
-rstmt st#26 fif so#1 617 7 so#1 632 11 st#34 st#27
-rstmt st#34 fassign so#1 633 7 so#1 633 35 st#35 NA
-rstmt st#36 fassign so#1 635 9 so#1 635 33 st#37 NA
-rstmt st#37 fassign so#1 636 9 so#1 636 33 st#38 NA
-rstmt st#38 fassign so#1 637 9 so#1 637 33 st#39 NA
-rstmt st#39 fassign so#1 638 9 so#1 638 33 NA NA
-rstmt st#35 fdo so#1 634 7 so#1 639 11 st#40 st#36
-rstmt st#41 fio so#1 642 8 so#1 644 21 NA NA
-rstmt st#40 fsingle_if so#1 641 7 so#1 644 21 st#42 st#41
-rstmt st#42 flabel so#1 645 1 NULL 0 0 st#43 NA
-rstmt st#44 fio so#1 665 8 so#1 666 13 NA NA
-rstmt st#43 fsingle_if so#1 664 7 so#1 666 13 st#45 st#44
-rstmt st#46 fio so#1 676 8 so#1 676 60 st#47 NA
-rstmt st#47 fio so#1 677 8 so#1 678 19 st#48 NA
-rstmt st#48 fio so#1 679 8 so#1 679 59 st#49 NA
-rstmt st#49 fio so#1 680 8 so#1 680 31 st#50 NA
-rstmt st#50 fio so#1 681 8 so#1 681 49 NA NA
-rstmt st#45 fif so#1 675 7 so#1 682 11 st#51 st#46
-rstmt st#52 fio so#1 684 9 so#1 684 31 st#53 NA
-rstmt st#54 fio so#1 686 10 so#1 686 71 NA NA
-rstmt st#53 fsingle_if so#1 685 9 so#1 686 71 st#55 st#54
-rstmt st#55 fio so#1 687 9 so#1 687 53 st#56 NA
-rstmt st#57 flabel so#1 689 1 NULL 0 0 st#58 NA
-rstmt st#58 fio so#1 689 3 so#1 689 52 st#59 NA
-rstmt st#59 fstop so#1 690 9 NULL 0 0 st#60 NA
-rstmt st#56 fgoto so#1 688 9 so#1 688 16 st#57 NA st#60
-rstmt st#60 flabel so#1 691 1 NULL 0 0 st#61 NA
-rstmt st#62 fio so#1 696 10 so#1 696 72 NA NA
-rstmt st#61 fsingle_if so#1 695 9 so#1 696 72 st#63 st#62
-rstmt st#64 fassign so#1 698 11 so#1 698 31 NA NA
-rstmt st#63 fdo so#1 697 9 so#1 699 13 st#65 st#64
-rstmt st#65 fio so#1 700 9 so#1 700 22 st#66 NA
-rstmt st#66 fassign so#1 701 9 so#1 701 22 st#67 NA
-rstmt st#67 fassign so#1 702 9 so#1 702 29 st#68 NA
-rstmt st#70 fio so#1 707 11 so#1 707 42 NA NA
-rstmt st#69 fsingle_if so#1 706 10 so#1 707 42 st#71 st#70
-rstmt st#71 fassign so#1 708 10 so#1 708 19 st#72 NA
-rstmt st#73 fassign so#1 710 11 so#1 710 22 st#74 NA
-rstmt st#75 fassign so#1 712 13 so#1 712 17 st#76 NA
-rstmt st#76 fassign so#1 713 13 so#1 713 23 st#77 NA
-rstmt st#78 fassign so#1 716 15 so#1 716 23 NA NA
-rstmt st#77 fdo so#1 714 13 so#1 717 17 st#79 st#78
-rstmt st#80 fio so#1 718 22 so#1 719 45 NA NA
-rstmt st#79 fsingle_if so#1 718 13 so#1 719 45 NA st#80
-rstmt st#74 fif so#1 711 11 so#1 720 15 NA st#75
-rstmt st#72 fdo so#1 709 10 so#1 721 14 NA st#73
-rstmt st#68 fif so#1 705 9 so#1 722 15 NA st#69
-rstmt st#51 fif so#1 683 7 so#1 723 11 st#81 st#52
-rstmt st#82 fio so#1 726 9 so#1 726 25 st#83 NA
-rstmt st#84 fio so#1 729 11 so#1 729 57 NA NA
-rstmt st#85 fio so#1 731 11 so#1 731 57 NA NA
-rstmt st#83 fif so#1 728 9 so#1 732 13 st#86 st#84 st#85
-rstmt st#87 fassign so#1 735 11 so#1 735 48 NA NA
-rstmt st#86 fdo so#1 734 9 so#1 736 13 st#88 st#87
-rstmt st#89 fassign so#1 739 11 so#1 739 21 st#90 NA
-rstmt st#90 fassign so#1 740 11 so#1 740 28 NA NA
-rstmt st#88 fdo so#1 738 9 so#1 741 13 st#91 st#89
-rstmt st#92 fassign so#1 743 11 so#1 743 36 st#93 NA
-rstmt st#93 fassign so#1 744 11 so#1 744 44 NA NA
-rstmt st#91 fdo so#1 742 9 so#1 747 13 NA st#92
-rstmt st#81 fif so#1 724 7 so#1 748 12 st#94 st#82
-rstmt st#96 fassign so#1 757 11 so#1 757 19 NA NA
-rstmt st#98 fassign so#1 763 4 so#1 763 12 NA NA
-rstmt st#99 fassign so#1 765 4 so#1 765 12 NA NA
-rstmt st#97 fif so#1 759 9 so#1 766 15 NA st#98 st#99
-rstmt st#95 fif so#1 753 9 so#1 766 15 NA st#96 st#97
-rstmt st#94 fdo so#1 751 7 so#1 767 11 st#100 st#95
-rstmt st#101 fio so#1 769 8 so#1 769 28 st#102 NA
-rstmt st#103 fio so#1 771 10 so#1 771 42 NA NA
-rstmt st#102 fdo so#1 770 8 so#1 772 12 st#104 st#103
-rstmt st#104 fio so#1 773 8 so#1 773 34 NA NA
-rstmt st#100 fif so#1 768 7 so#1 774 11 st#105 st#101
-rstmt st#106 fassign so#1 778 9 so#1 778 25 st#107 NA
-rstmt st#107 fassign so#1 779 9 so#1 779 24 NA NA
-rstmt st#105 fdo so#1 777 7 so#1 780 11 st#108 st#106
-rstmt st#108 fio so#1 781 7 so#1 781 30 st#109 NA
-rstmt st#110 fio so#1 783 9 so#1 783 26 st#111 NA
-rstmt st#111 fio so#1 784 9 so#1 784 71 st#112 NA
-rstmt st#113 fio so#1 786 10 so#1 787 62 st#114 NA
-rstmt st#115 fio so#1 789 11 so#1 789 68 NA NA
-rstmt st#114 fdo so#1 788 10 so#1 790 14 NA st#115
-rstmt st#112 fif so#1 785 9 so#1 791 13 st#116 st#113
-rstmt st#117 fassign so#1 793 11 so#1 793 33 st#118 NA
-rstmt st#118 fassign so#1 794 11 so#1 794 37 NA NA
-rstmt st#116 fdo so#1 792 9 so#1 795 13 st#119 st#117
-rstmt st#120 fio so#1 797 10 so#1 797 37 NA NA
-rstmt st#119 fsingle_if so#1 796 9 so#1 797 37 st#121 st#120
-rstmt st#122 fassign so#1 799 11 so#1 799 29 st#123 NA
-rstmt st#123 fassign so#1 800 11 so#1 800 44 st#124 NA
-rstmt st#124 fassign so#1 801 11 so#1 801 44 NA NA
-rstmt st#121 fdo so#1 798 9 so#1 802 14 NA st#122
-rstmt st#109 fif so#1 782 7 so#1 803 11 st#125 st#110
-rstmt st#125 fassign so#1 804 7 so#1 804 11 st#126 NA
-rstmt st#127 fio so#1 808 8 so#1 808 61 st#128 NA
-rstmt st#129 fio so#1 810 10 so#1 811 71 NA NA
-rstmt st#128 fdo so#1 809 8 so#1 812 12 NA st#129
-rstmt st#126 fif so#1 806 7 so#1 814 11 st#130 st#127
-rstmt st#130 fassign so#1 816 7 so#1 816 14 st#131 NA
-rstmt st#132 fassign so#1 818 27 so#1 818 31 NA NA
-rstmt st#131 fsingle_if so#1 818 7 so#1 818 31 st#133 st#132
-rstmt st#134 fassign so#1 819 30 so#1 819 38 NA NA
-rstmt st#133 fsingle_if so#1 819 7 so#1 819 38 st#135 st#134
-rstmt st#137 fio so#1 822 10 so#1 822 43 NA NA
-rstmt st#136 fsingle_if so#1 821 9 so#1 822 43 st#138 st#137
-rstmt st#138 fassign so#1 823 9 so#1 823 22 st#139 NA
-rstmt st#142 fassign so#1 827 15 so#1 827 30 st#143 NA
-rstmt st#141 fif so#1 826 13 so#1 829 17 NA st#142
-rstmt st#140 fdo so#1 825 11 so#1 830 15 st#144 st#141
-rstmt st#144 fio so#1 831 11 so#1 832 68 st#145 NA
-rstmt st#145 fstop so#1 833 11 NULL 0 0 NA NA
-rstmt st#148 fassign so#1 838 15 so#1 838 37 st#149 NA
-rstmt st#149 fassign so#1 839 15 so#1 839 28 st#150 NA
-rstmt st#147 fif so#1 836 13 so#1 841 17 NA st#148
-rstmt st#146 fdo so#1 835 11 so#1 842 16 st#151 st#147
-rstmt st#151 fio so#1 843 11 so#1 844 68 NA NA
-rstmt st#139 fif so#1 824 9 so#1 845 13 st#152 st#140 st#146
-rstmt st#150 fgoto so#1 840 15 so#1 840 22 NA NA st#152
-rstmt st#143 fgoto so#1 828 15 so#1 828 22 NA NA st#152
-rstmt st#152 flabel so#1 846 1 NULL 0 0 st#153 NA
-rstmt st#154 fassign so#1 847 24 so#1 847 35 NA NA
-rstmt st#153 fsingle_if so#1 847 9 so#1 847 35 st#155 st#154
-rstmt st#156 fassign so#1 848 30 so#1 848 43 NA NA
-rstmt st#155 fsingle_if so#1 848 9 so#1 848 43 st#157 st#156
-rstmt st#158 fassign so#1 849 30 so#1 849 43 NA NA
-rstmt st#157 fsingle_if so#1 849 9 so#1 849 43 st#159 st#158
-rstmt st#160 fio so#1 851 10 so#1 852 48 NA NA
-rstmt st#159 fsingle_if so#1 850 9 so#1 852 48 NA st#160
-rstmt st#135 fif so#1 820 7 so#1 853 11 st#161 st#136
-rstmt st#162 fassign so#1 855 26 so#1 855 37 NA NA
-rstmt st#161 fsingle_if so#1 855 7 so#1 855 37 st#163 st#162
-rstmt st#164 fassign so#1 857 9 so#1 857 25 NA NA
-rstmt st#166 fassign so#1 859 9 so#1 859 18 NA NA
-rstmt st#165 fif so#1 858 7 so#1 860 11 NA st#166
-rstmt st#163 fif so#1 856 7 so#1 860 11 st#167 st#164 st#165
-rstmt st#168 fio so#1 862 8 so#1 862 60 st#169 NA
-rstmt st#169 fio so#1 863 8 so#1 863 36 NA NA
-rstmt st#167 fif so#1 861 7 so#1 864 11 st#170 st#168
-rstmt st#173 flabel so#1 871 1 NULL 0 0 st#174 NA
-rstmt st#174 fio so#1 871 4 so#1 871 65 st#175 NA
-rstmt st#175 fstop so#1 874 11 NULL 0 0 st#176 NA
-rstmt st#172 fgoto so#1 870 11 so#1 870 17 st#173 NA st#176
-rstmt st#176 flabel so#1 876 1 NULL 0 0 st#177 NA
-rstmt st#177 fassign so#1 879 11 so#1 879 24 st#178 NA
-rstmt st#178 fassign so#1 880 11 so#1 880 24 st#179 NA
-rstmt st#179 fassign so#1 881 11 so#1 881 24 st#180 NA
-rstmt st#182 fassign so#1 884 15 so#1 884 30 NA NA
-rstmt st#181 fdo so#1 883 13 so#1 885 17 NA st#182
-rstmt st#180 fdo so#1 882 11 so#1 886 15 NA st#181
-rstmt st#171 fif so#1 868 9 so#1 888 13 st#183 st#172
-rstmt st#183 fsingle_if so#1 891 9 so#1 891 46 st#184 NA
-rstmt st#185 fio so#1 893 10 so#1 893 43 NA NA
-rstmt st#184 fsingle_if so#1 892 9 so#1 893 43 st#186 st#185
-rstmt st#188 fio so#1 896 10 so#1 896 63 NA NA
-rstmt st#187 fsingle_if so#1 895 9 so#1 896 63 st#189 st#188
-rstmt st#191 fassign so#1 899 13 so#1 899 63 NA NA
-rstmt st#190 fdo so#1 898 11 so#1 900 15 st#192 st#191
-rstmt st#193 fio so#1 902 12 so#1 904 59 NA NA
-rstmt st#192 fsingle_if so#1 901 11 so#1 904 59 NA st#193
-rstmt st#189 fdo so#1 897 9 so#1 905 13 NA st#190
-rstmt st#186 fif so#1 894 9 so#1 906 13 NA st#187
-rstmt st#170 fif so#1 867 7 so#1 907 11 st#194 st#171
-rstmt st#197 fio so#1 915 12 so#1 915 65 NA NA
-rstmt st#196 fsingle_if so#1 914 11 so#1 915 65 st#198 st#197
-rstmt st#199 fio so#1 917 13 so#1 919 44 st#200 NA
-rstmt st#202 fassign so#1 923 17 so#1 923 39 st#203 NA
-rstmt st#203 fassign so#1 924 17 so#1 924 55 NA NA
-rstmt st#201 fdo so#1 922 15 so#1 925 19 NA st#202
-rstmt st#200 fdo so#1 921 13 so#1 926 17 st#204 st#201
-rstmt st#207 fassign so#1 930 19 so#1 930 50 st#208 NA
-rstmt st#208 fassign so#1 931 19 so#1 931 70 NA NA
-rstmt st#206 fdo so#1 929 17 so#1 932 21 NA st#207
-rstmt st#205 fif so#1 928 15 so#1 933 19 NA st#206
-rstmt st#204 fdo so#1 927 13 so#1 934 17 st#209 st#205
-rstmt st#209 freturn so#1 935 13 so#1 935 18 NA NA
-rstmt st#198 fif so#1 916 11 so#1 938 15 st#210 st#199
-rstmt st#211 flabel so#1 940 1 NULL 0 0 st#212 NA
-rstmt st#212 fio so#1 940 4 so#1 940 56 st#213 NA
-rstmt st#213 fstop so#1 944 11 NULL 0 0 st#214 NA
-rstmt st#210 fgoto so#1 939 11 so#1 939 17 st#211 NA st#214
-rstmt st#214 flabel so#1 945 1 NULL 0 0 NA NA
-rstmt st#217 fio so#1 948 11 so#1 948 63 NA NA
-rstmt st#216 fsingle_if so#1 947 10 so#1 948 63 st#218 st#217
-rstmt st#219 fassign so#1 950 11 so#1 950 31 NA NA
-rstmt st#218 fdo so#1 949 10 so#1 951 14 st#220 st#219
-rstmt st#221 fassign so#1 953 11 so#1 953 30 NA NA
-rstmt st#220 fdo so#1 952 10 so#1 954 14 st#222 st#221
-rstmt st#223 fassign so#1 956 11 so#1 956 31 NA NA
-rstmt st#222 fdo so#1 955 10 so#1 957 14 st#224 st#223
-rstmt st#225 fassign so#1 959 11 so#1 959 32 NA NA
-rstmt st#224 fdo so#1 958 10 so#1 960 14 NA st#225
-rstmt st#227 fio so#1 963 12 so#1 963 66 NA NA
-rstmt st#226 fsingle_if so#1 962 11 so#1 963 66 st#228 st#227
-rstmt st#230 fassign so#1 971 15 so#1 971 20 st#231 NA
-rstmt st#232 flabel so#1 974 1 NULL 0 0 st#233 NA
-rstmt st#233 fio so#1 974 4 so#1 975 34 st#234 NA
-rstmt st#234 fio so#1 976 15 so#1 978 33 NA NA
-rstmt st#229 fdo so#1 970 13 so#1 986 17 st#235 st#230
-rstmt st#235 fio so#1 987 13 so#1 988 57 st#236 NA
-rstmt st#236 fio so#1 989 13 so#1 990 57 st#237 NA
-rstmt st#231 fgoto so#1 973 15 so#1 973 21 st#232 NA st#237
-rstmt st#237 flabel so#1 994 1 NULL 0 0 NA NA
-rstmt st#228 fif so#1 967 11 so#1 995 15 NA st#229
-rstmt st#215 fif so#1 946 9 so#1 996 13 NA st#216 st#226
-rstmt st#195 fif so#1 913 9 so#1 996 13 NA st#196 st#215
-rstmt st#239 fio so#1 998 9 so#1 998 34 st#240 NA
-rstmt st#240 fio so#1 999 9 so#1 999 56 st#241 NA
-rstmt st#242 fio so#1 1001 9 so#1 1001 48 NA NA
-rstmt st#241 fsingle_if so#1 1000 9 so#1 1001 48 st#243 st#242
-rstmt st#243 fio so#1 1002 9 so#1 1002 65 st#244 NA
-rstmt st#245 flabel so#1 1004 1 NULL 0 0 st#246 NA
-rstmt st#246 fio so#1 1004 3 so#1 1004 65 st#247 NA
-rstmt st#247 fstop so#1 1008 9 NULL 0 0 st#248 NA
-rstmt st#244 fgoto so#1 1003 9 so#1 1003 16 st#245 NA st#248
-rstmt st#248 flabel so#1 1009 1 NULL 0 0 NA NA
-rstmt st#238 fif so#1 997 7 so#1 1011 12 NA st#239
-rstmt st#194 fif so#1 908 7 so#1 1011 12 st#249 st#195 st#238
-rstmt st#249 fif so#1 1013 7 so#1 1015 11 st#250 NA
-rstmt st#250 fsingle_if so#1 1017 7 so#1 1018 18 st#251 NA
-rstmt st#252 fio so#1 1020 9 so#1 1021 64 st#253 NA
-rstmt st#253 fio so#1 1022 9 so#1 1022 45 st#254 NA
-rstmt st#254 fio so#1 1023 9 so#1 1023 53 st#255 NA
-rstmt st#256 fassign so#1 1025 4 so#1 1025 18 st#257 NA
-rstmt st#257 fassign so#1 1026 4 so#1 1026 18 st#258 NA
-rstmt st#258 fassign so#1 1027 4 so#1 1027 16 st#259 NA
-rstmt st#259 fassign so#1 1028 4 so#1 1028 16 st#260 NA
-rstmt st#261 fio so#1 1030 11 so#1 1032 23 NA NA
-rstmt st#260 fsingle_if so#1 1029 4 so#1 1032 23 NA st#261
-rstmt st#255 fdo so#1 1024 2 so#1 1033 6 st#262 st#256
-rstmt st#262 fio so#1 1034 2 so#1 1034 19 NA NA
-rstmt st#251 fif so#1 1019 7 so#1 1035 11 st#263 st#252
-rstmt st#263 fsingle_if so#1 1036 7 so#1 1036 41 st#264 NA
-rstmt st#265 fio so#1 1047 9 so#1 1048 58 NA NA
-rstmt st#264 fsingle_if so#1 1046 7 so#1 1048 58 st#266 st#265
-rstmt st#266 freturn so#1 1050 7 so#1 1050 12 st#267 NA
-rstmt st#267 freturn so#1 1051 7 so#1 1051 9 NA NA
-rbody st#0
-
-ro#6 SEQ_COMP
-rloc so#1 1053 24
-rlink f90
-rkind fint
-rstart so#1 1057 7
-rstmt st#2 fassign so#1 1059 11 so#1 1059 26 st#3 NA
-rstmt st#3 freturn so#1 1060 11 so#1 1060 16 NA NA
-rstmt st#1 fif so#1 1058 9 so#1 1061 13 NA st#2
-rstmt st#0 fdo so#1 1057 7 so#1 1062 11 st#4 st#1
-rstmt st#4 fassign so#1 1063 7 so#1 1063 21 st#5 NA
-rstmt st#5 freturn so#1 1064 7 so#1 1064 12 st#6 NA
-rstmt st#6 freturn so#1 1065 7 so#1 1065 9 NA NA
-rbody st#0
-
-ro#7 READ_BRIDGE
-rloc so#1 1067 18
-rlink f90
-rkind fext
-rstart so#1 1090 7
-rstmt st#0 fio so#1 1090 7 so#1 1090 37 st#1 NA
-rstmt st#1 fio so#1 1091 7 so#1 1091 22 st#2 NA
-rstmt st#3 fio so#1 1093 9 so#1 1093 55 NA NA
-rstmt st#2 fsingle_if so#1 1092 7 so#1 1093 55 st#4 st#3
-rstmt st#7 fio so#1 1097 37 so#1 1099 43 NA NA
-rstmt st#6 fsingle_if so#1 1097 4 so#1 1099 43 st#8 st#7
-rstmt st#8 fio so#1 1100 4 so#1 1102 43 st#9 NA
-rstmt st#9 fstop so#1 1105 10 NULL 0 0 NA NA
-rstmt st#5 fif so#1 1096 2 so#1 1107 13 NA st#6
-rstmt st#4 fdo so#1 1095 7 so#1 1108 11 st#10 st#5
-rstmt st#11 fio so#1 1111 7 so#1 1111 48 st#12 NA
-rstmt st#12 fio so#1 1112 7 so#1 1112 72 st#13 NA
-rstmt st#14 fassign so#1 1114 9 so#1 1114 16 st#15 NA
-rstmt st#18 fio so#1 1121 8 so#1 1122 56 st#19 NA
-rstmt st#19 fio so#1 1123 8 so#1 1124 56 s
\ No newline at end of file
character*80 card
dimension sccor(3,20)
double precision e1(3),e2(3),e3(3)
- integer rescode
+ integer rescode,iterter(maxres)
logical fail
+ do i=1,maxres
+ iterter(i)=0
+ enddo
ibeg=1
lsecondary=.false.
nhfrag=0
goto 10
else if (card(:3).eq.'TER') then
C End current chain
- ires_old=ires+1
+ ires_old=ires+2
+ itype(ires_old-1)=ntyp1
+ iterter(ires_old-1)=1
itype(ires_old)=ntyp1
+ iterter(ires_old)=1
ibeg=2
-c write (iout,*) "Chain ended",ires,ishift,ires_old
+ write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
C system
nres=ires
do i=2,nres-1
-c write (iout,*) i,itype(i)
- if (itype(i).eq.ntyp1) then
-c write (iout,*) "dummy",i,itype(i)
- do j=1,3
- c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
-c c(j,i)=(c(j,i-1)+c(j,i+1))/2
- dc(j,i)=c(j,i)
- enddo
- endif
+ write (iout,*) i,itype(i),itype(i+1)
+ if (itype(i).eq.ntyp1.and.iterter(i).eq.1) then
+ if (itype(i+1).eq.ntyp1.and.iterter(i+1).eq.1 ) then
+C 16/01/2014 by Adasko: Adding to dummy atoms in the chain
+C first is connected prevous chain (itype(i+1).eq.ntyp1)=true
+C second dummy atom is conected to next chain itype(i+1).eq.ntyp1=false
+ if (unres_pdb) then
+C 2/15/2013 by Adam: corrected insertion of the last dummy residue
+ print *,i,'tu dochodze'
+ call refsys(i-3,i-2,i-1,e1,e2,e3,fail)
+ if (fail) then
+ e2(1)=0.0d0
+ e2(2)=1.0d0
+ e2(3)=0.0d0
+ endif !fail
+ print *,i,'a tu?'
+ do j=1,3
+ c(j,i)=c(j,i-1)-1.9d0*e2(j)
+ enddo
+ else !unres_pdb
+ do j=1,3
+ dcj=(c(j,i-2)-c(j,i-3))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
+ c(j,i)=c(j,i-1)+dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+ endif !unres_pdb
+ else !itype(i+1).eq.ntyp1
+ if (unres_pdb) then
+C 2/15/2013 by Adam: corrected insertion of the first dummy residue
+ call refsys(i+1,i+2,i+3,e1,e2,e3,fail)
+ if (fail) then
+ e2(1)=0.0d0
+ e2(2)=1.0d0
+ e2(3)=0.0d0
+ endif
+ do j=1,3
+ c(j,i)=c(j,i+1)-1.9d0*e2(j)
+ enddo
+ else !unres_pdb
+ do j=1,3
+ dcj=(c(j,i+3)-c(j,i+2))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
+ c(j,i)=c(j,i+1)-dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+ endif !unres_pdb
+ endif !itype(i+1).eq.ntyp1
+ endif !itype.eq.ntyp1
enddo
C Calculate the CM of the last side chain.
if (unres_pdb) then
e2(3)=0.0d0
endif
do j=1,3
- c(j,nres)=c(j,nres-1)-3.8d0*e2(j)
+ c(j,nres)=c(j,nres-1)-1.9d0*e2(j)
enddo
else
do j=1,3
- dcj=c(j,nres-2)-c(j,nres-3)
+ dcj=(c(j,nres-2)-c(j,nres-3))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
e2(3)=0.0d0
endif
do j=1,3
- c(j,1)=c(j,2)-3.8d0*e2(j)
+ c(j,1)=c(j,2)-1.9d0*e2(j)
enddo
else
do j=1,3
- dcj=c(j,4)-c(j,3)
+ dcj=(c(j,4)-c(j,3))/2.0
c(j,1)=c(j,2)-dcj
c(j,nres+1)=c(j,1)
enddo
include 'COMMON.CONTROL'
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
+ include 'COMMON.SPLITELE'
logical file_exist
C Read force-field parameters except weights
call parmread
include 'COMMON.FFIELD'
include 'COMMON.INTERACT'
include 'COMMON.SETUP'
+ include 'COMMON.SPLITELE'
COMMON /MACHSW/ KDIAG,ICORFL,IXDR
character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
character*80 ucase
i2ndstr=index(controlcard,'USE_SEC_PRED')
gradout=index(controlcard,'GRADOUT').gt.0
gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
+C DISTCHAINMAX become obsolete for periodic boundry condition
call reada(controlcard,'DISTCHAINMAX',distchainmax,5.0d0)
+C Reading the dimensions of box in x,y,z coordinates
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
if (me.eq.king .or. .not.out1file )
& write (iout,*) "DISTCHAINMAX",distchainmax
ntime_split0=ntime_split
call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
ntime_split0=ntime_split
- call reada(controlcard,"R_CUT",r_cut,2.0d0)
- call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+c call reada(controlcard,"R_CUT",r_cut,2.0d0)
+c call reada(controlcard,"LAMBDA",rlamb,0.3d0)
rest = index(controlcard,"REST").gt.0
tbf = index(controlcard,"TBF").gt.0
usampl = index(controlcard,"USAMPL").gt.0
- subroutine refsys(fail)
+ subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
c This subroutine calculates unit vectors of a local reference system
c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
double precision coinc/1.0D-13/,align /1.0D-13/
+c print *,'just initialize'
fail=.false.
+c print *,fail
s1=0.0
s2=0.0
+ print *,s1,s2
do 1 i=1,3
+ print *, i2,i3,i4
zi=c(i,i2)-c(i,i3)
ui=c(i,i4)-c(i,i3)
+ print *,zi,ui
s1=s1+zi*zi
s2=s2+ui*ui
z(i)=zi
do 5 i=1,3
5 c(i,i1)=0.0D0
return
+ print *,'two if pass'
4 s1=1.0/s1
s2=1.0/s2
v1=z(2)*u(3)-z(3)*u(2)
e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
+ print *,'just before leave'
1000 format (/1x,' * * * Error - atoms',i4,' and',i4,' coincide.',
1 'coordinates of atom',i4,' are set to zero.')
1010 format (/1x,' * * * Error - atoms',2(i4,2h, ),i4,' form a linear',
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10) then
+ if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
do j=1,3
d_t_work(ind+j)=d_t(j,i+nres)
enddo
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10) then
+ if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
do j=1,3
friction(j,i+nres)=fric_work(ind+j)
enddo
stochforc(j,0)=ff(j)+force(j,nnt+nres)
enddo
do i=nnt,nct
- if (itype(i).ne.10) then
+ if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
do j=1,3
stochforc(j,i+nres)=force(j,i+nres)
enddo
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10) then
+ if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
do j=1,3
stochforcvec(ind+j)=stochforc(j,i+nres)
enddo
c Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
- gamsc(ntyp1)=1.0d0
+C gamsc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
+++ /dev/null
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-execer_starting_remotes
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-sbridge_ 0x9c unres.o
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-MPIR_I_2DOUBLE_PRECISION
- 0xa8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o)
-for__pthread_mutex_lock_ptr
- 0x8 /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_aio.o)
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-accept_stats_ 0x2008 initialize_p.o
-execer_masthost 0x64 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_globals.o)
-for__l_argc 0x4 /opt/intel/Compiler/11.1/046/lib/intel64/libifcore.a(for_init.o)
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-MPIR_I_LONG_DOUBLE_INT
- 0xa8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o)
-MPIR_debug_c 0x8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
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-__P4LEN 0x4 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4priv.o)
-local_domain 0x64 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_globals.o)
-minimm_ 0x20 initialize_p.o
-MPIR_debug_qel 0x8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
-send2_ 0x151b0 readrtns_CSA.o
-MPIR_debug_sqel 0x8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
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-__BLNK__ 0xc djacob.o
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-MPIR_int2_dte 0xa8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o)
-geo_ 0x40 unres.o
-execer_mynodenum 0x4 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_int4_dte 0xa8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initfutil.o)
-MPIR_I_DOUBLE 0xa8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(initdte.o)
-csaunits_ 0x34 unres.o
-body_ 0x6180 unres.o
-interact_ 0x154bc unres.o
-theta_abinitio_ 0x24a70 chainbuild.o
-oldgeo_ 0xbb8f4 unres.o
-rotat_ 0x38400 unres.o
-var_ 0x35e90 unres.o
-secondarys_ 0x4b0 dihed_cons.o
-MPIR_debug_cl 0x8 /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/lib/libmpich.a(debugutil.o)
-
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
+<<<<<<< HEAD
+ if (indpdb.eq.0) call chainbuild
+ time00=MPI_Wtime()
+ print *,'dc',c(1,1)
+ if (indpdb.ne.0) then
+ dc(1,0)=c(1,1)
+ dc(2,0)=c(2,1)
+ dc(3,0)=c(3,1)
+ endif
+=======
if (indpdb.eq.0) call chainbuild
#ifdef MPI
time00=MPI_Wtime()
#else
time00=tcpu()
#endif
+>>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb
call chainbuild_cart
+ print *,'dc',dc(1,0),dc(2,0),dc(3,0)
if (split_ene) then
print *,"Processor",myrank," after chainbuild"
icall=1
etot =etota
call enerprint(energy(0))
call hairpin(.true.,nharp,iharp)
+ print *,'after hairpin'
call secondary2(.true.)
+ print *,'after secondary'
if (minim) then
crc overlap test
if (overlapsc) then
#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
- call hairpin(.true.,nharp,iharp)
+ call hairpin(.false.,nharp,iharp)
+ print *,'after hairpin'
call secondary2(.true.)
+ print *,'after secondary'
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
- double precision ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
+ double precision ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,
+ &atriss,btriss,ctriss,dtriss
integer ns,nss,nfree,iss
common /sbridge/ ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,
& ns,nss,nfree,iss(maxss)
logical dyn_ss,dyn_ss_mask
common /dyn_ssbond/ dyn_ssbond_ij(maxres,maxres),
& idssb(maxdim),jdssb(maxdim),
- & Ht,dyn_ss,dyn_ss_mask(maxres)
+ & Ht,dyn_ss,dyn_ss_mask(maxres),atriss,btriss,ctriss,dtriss
C Torsional constants of the rotation about virtual-bond dihedral angles
double precision v1,v2,vlor1,vlor2,vlor3,v0
integer itortyp,ntortyp,nterm,nlor,nterm_old
- common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
- & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+ common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+ & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+ & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+ & vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
& vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
- & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor)
+ & itortyp(-ntyp1:ntyp1),ntortyp,
+ & nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+ & nlor(-maxtor:maxtor,-maxtor:maxtor,2)
& ,nterm_old
C 6/23/01 - constants for double torsionals
double precision v1c,v1s,v2c,v2s
integer ntermd_1,ntermd_2
- common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+ common /torsiond/
+ &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+ &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+ &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+ & -maxtor:maxtor,2),
+ &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+ & -maxtor:maxtor,2),
+ & ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+ & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
C 9/18/99 - added Fourier coeffficients of the expansion of local energy
C surface
- double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde
+ double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde
integer nloctyp
- common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
- & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
- & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+ common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor)
+ & ,cc(2,2,-maxtor:maxtor),
+ & dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+ & ctilde(2,2,-maxtor:maxtor),
+ & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
evdw=evdw+evdwij
if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
& 'evdw',i,j,evdwij,' ss'
+C triple bond artifac removal
+ do k=j+1,iend(i,iint)
+C search over all next residues
+ if (dyn_ss_mask(k)) then
+C check if they are cysteins
+C write(iout,*) 'k=',k
+ call triple_ssbond_ene(i,j,k,evdwij)
+C call the energy function that removes the artifical triple disulfide
+C bond the soubroutine is located in ssMD.F
+ evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,'tss'
+ endif!dyn_ss_mask(k)
+ enddo! k
ELSE
+C cycle
ind=ind+1
itypj=itype(j)
c dscj_inv=dsc_inv(itypj)
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
- etors_ii=0.0D0
-c if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
-c & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1) cycle
+ etors_ii=0.0D0
+ if (iabs(itype(i)).eq.20) then
+ iblock=2
+ else
+ iblock=1
+ endif
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
phii=phi(i)
gloci=0.0D0
C Regular cosine and sine terms
- do j=1,nterm(itori,itori1)
- v1ij=v1(j,itori,itori1)
- v2ij=v2(j,itori,itori1)
+ do j=1,nterm(itori,itori1,iblock)
+ v1ij=v1(j,itori,itori1,iblock)
+ v2ij=v2(j,itori,itori1,iblock)
cosphi=dcos(j*phii)
sinphi=dsin(j*phii)
etors=etors+v1ij*cosphi+v2ij*sinphi
C
cosphi=dcos(0.5d0*phii)
sinphi=dsin(0.5d0*phii)
- do j=1,nlor(itori,itori1)
+ do j=1,nlor(itori,itori1,iblock)
vl1ij=vlor1(j,itori,itori1)
vl2ij=vlor2(j,itori,itori1)
vl3ij=vlor3(j,itori,itori1)
gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
enddo
C Subtract the constant term
- etors=etors-v0(itori,itori1)
+ etors=etors-v0(itori,itori1,iblock)
if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
- & 'etor',i,etors_ii-v0(itori,itori1)
+ & 'etor',i,etors_ii-v0(itori,itori1,iblock)
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
& restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
- & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+ & (v1(j,itori,itori1,iblock),j=1,6),
+ & (v2(j,itori,itori1,iblock),j=1,6)
gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
enddo
lprn=.false.
c lprn=.true.
etors_d=0.0D0
+c write(iout,*) "a tu??"
do i=iphid_start,iphid_end
-c if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
-c & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
phii1=phi(i+1)
gloci1=0.0D0
gloci2=0.0D0
- do j=1,ntermd_1(itori,itori1,itori2)
- v1cij=v1c(1,j,itori,itori1,itori2)
- v1sij=v1s(1,j,itori,itori1,itori2)
- v2cij=v1c(2,j,itori,itori1,itori2)
- v2sij=v1s(2,j,itori,itori1,itori2)
+ iblock=1
+ if (iabs(itype(i+1)).eq.20) iblock=2
+
+C Regular cosine and sine terms
+ do j=1,ntermd_1(itori,itori1,itori2,iblock)
+ v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+ v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+ v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+ v2sij=v1s(2,j,itori,itori1,itori2,iblock)
cosphi1=dcos(j*phii)
sinphi1=dsin(j*phii)
cosphi2=dcos(j*phii1)
gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
enddo
- do k=2,ntermd_2(itori,itori1,itori2)
+ do k=2,ntermd_2(itori,itori1,itori2,iblock)
do l=1,k-1
- v1cdij = v2c(k,l,itori,itori1,itori2)
- v2cdij = v2c(l,k,itori,itori1,itori2)
- v1sdij = v2s(k,l,itori,itori1,itori2)
- v2sdij = v2s(l,k,itori,itori1,itori2)
+ v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+ v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+ v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+ v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
cosphi1p2=dcos(l*phii+(k-l)*phii1)
cosphi1m2=dcos(l*phii-(k-l)*phii1)
sinphi1p2=dsin(l*phii+(k-l)*phii1)
enddo
gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
-c write (iout,*) "gloci", gloc(i-3,icg)
enddo
return
end
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
+ do iblock=1,2
do i=1,maxtor
itortyp(i)=0
do j=1,maxtor
do k=1,maxterm
- v1(k,j,i)=0.0D0
- v2(k,j,i)=0.0D0
+ v1(k,j,i,iblock)=0.0D0
+ v2(k,j,i,iblock)=0.0D0
enddo
enddo
enddo
+ enddo
do i=1,maxres
itype(i)=0
itel(i)=0
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
+C write(iout,*) "I am here",ntyp1
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
+C write(iout,*) "I am herew"
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
-c write (iout,*) 'ntortyp',ntortyp
- do i=1,ntortyp
- do j=1,ntortyp
- read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+ do iblock=1,2
+ do i=-ntyp,-1
+ itortyp(i)=-itortyp(-i)
+ enddo
+ write (iout,*) 'ntortyp',ntortyp
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+ & nlor(i,j,iblock)
+ nterm(-i,-j,iblock)=nterm(i,j,iblock)
+ nlor(-i,-j,iblock)=nlor(i,j,iblock)
v0ij=0.0d0
si=-1.0d0
- do k=1,nterm(i,j)
- read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
- v0ij=v0ij+si*v1(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
+ v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+ v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+ v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
+c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
enddo
- do k=1,nlor(i,j)
+ do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
- & vlor2(k,i,j),vlor3(k,i,j)
+ & vlor2(k,i,j),vlor3(k,i,j)
v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
enddo
- v0(i,j)=v0ij
+ v0(i,j,iblock)=v0ij
+ v0(-i,-j,iblock)=v0ij
enddo
enddo
+ enddo
close (itorp)
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants:'
- do i=1,ntortyp
- do j=1,ntortyp
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,ntortyp
+ do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
- do k=1,nterm(i,j)
- write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
enddo
write (iout,*) 'Lorenz constants'
- do k=1,nlor(i,j)
- write (iout,'(3(1pe15.5))')
+ do k=1,nlor(i,j,iblock)
+ write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo
enddo
C
C 6/23/01 Read parameters for double torsionals
C
- do i=1,ntortyp
- do j=1,ntortyp
- do k=1,ntortyp
+C do i=1,ntortyp
+C do j=1,ntortyp
+C do k=1,ntortyp
+ do iblock=1,2
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ do k=-ntortyp+1,ntortyp-1
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
c write (iout,*) "OK onelett",
c & i,j,k,t1,t2,t3
#endif
stop "Error in double torsional parameter file"
endif
- read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
- & ntermd_2(i,j,k)
- read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
- & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
- & m=1,l-1),l=1,ntermd_2(i,j,k))
- enddo
- enddo
- enddo
+ read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
+ & ntermd_2(i,j,k,iblock)
+ ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+ ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+ read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114)(v1s(1,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114)(v1c(2,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114)(v1s(2,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+ do l=1,ntermd_1(i,j,k,iblock)
+ v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+ v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+ v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+ v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c write(iout,*) "whcodze" ,
+c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+ enddo
+ read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
+ & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+ & v2s(m,l,i,j,k,iblock),
+ & m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+ do l=1,ntermd_2(i,j,k,iblock)
+ do m=1,l-1
+ v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+ v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+ v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+ v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+ enddo!m
+ enddo!l
+ enddo!k
+ enddo!j
+ enddo!i
+ enddo!iblock
if (lprint) then
- write (iout,*)
+ write (iout,*)
write (iout,*) 'Constants for double torsionals'
do iblock=1,2
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
- & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+ & ' nsingle',ntermd_1(i,j,k,iblock),
+ & ' ndouble',ntermd_2(i,j,k,iblock)
write (iout,*)
write (iout,*) 'Single angles:'
- do l=1,ntermd_1(i,j,k)
- write (iout,'(i5,2f10.5,5x,2f10.5)') l,
- & v1c(1,l,i,j,k),v1s(1,l,i,j,k),
- & v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+ do l=1,ntermd_1(i,j,k,iblock)
+ write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+ & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+ & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+ & v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
enddo
write (iout,*)
write (iout,*) 'Pairs of angles:'
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
- do l=1,ntermd_2(i,j,k)
- write (iout,'(i5,20f10.5)')
- & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+ do l=1,ntermd_2(i,j,k,iblock)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
- do l=1,ntermd_2(i,j,k)
- write (iout,'(i5,20f10.5)')
- & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+ do l=1,ntermd_2(i,j,k,iblock)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+ & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
enddo
C
read (isccor,*,end=1113,err=1113) nsccortyp
#ifdef SCCORPDB
+ write (iout,*) "Tu wchodze"
read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
iscprol=isccortyp(20)
-c write (iout,*) 'ntortyp',ntortyp
+C write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do l=1,maxinter
nterm_sccor(-i,-j)=nterm_sccor(i,j)
nterm_sccor(i,-j)=nterm_sccor(i,j)
do k=1,nterm_sccor(i,j)
- read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+ read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
+c write(iout,*) "k=",kk
if (j.eq.iscprol) then
if (i.eq.isccortyp(10)) then
v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
endif
endif
endif
- read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
- & ,v2sccor(k,l,i,j)
+C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+C & ,v2sccor(k,l,i,j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
enddo
close (isccor)
#else
+ write(iout,*) "a tu nie wchodze"
read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
+ call reada(weightcard,"DTRISS",dtriss,1.0D0)
+ call reada(weightcard,"ATRISS",atriss,0.3D0)
+ call reada(weightcard,"BTRISS",btriss,0.02D0)
+ call reada(weightcard,"CTRISS",ctriss,1.0D0)
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.
c$$$ end
c$$$
c$$$C-----------------------------------------------------------------------------
+ subroutine triple_ssbond_ene(resi,resj,resk,eij)
+ include 'DIMENSIONS'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+#ifndef CLUST
+#ifndef WHAM
+ include 'COMMON.MD'
+#endif
+#endif
+
+c External functions
+ double precision h_base
+ external h_base
+
+c Input arguments
+ integer resi,resj,resk
+
+c Output arguments
+ double precision eij,eij1,eij2,eij3
+
+c Local variables
+ logical havebond
+c integer itypi,itypj,k,l
+ double precision rrij,ssd,deltat1,deltat2,deltat12,cosphi
+ double precision rrik,rrjk,rik,rjk,xi,xk,yi,yk,zi,zk,xij,yij,zij
+ double precision xik,yik,zik,xjk,yjk,zjk
+ double precision sig0ij,ljd,sig,fac,e1,e2
+ double precision dcosom1(3),dcosom2(3),ed
+ double precision pom1,pom2
+ double precision ljA,ljB,ljXs
+ double precision d_ljB(1:3)
+ double precision ssA,ssB,ssC,ssXs
+ double precision ssxm,ljxm,ssm,ljm
+ double precision d_ssxm(1:3),d_ljxm(1:3),d_ssm(1:3),d_ljm(1:3)
+
+ i=resi
+ j=resj
+ k=resk
+C write(iout,*) resi,resj,resk
+ itypi=itype(i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+
+ itypj=itype(j)
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ dscj_inv=vbld_inv(j+nres)
+ itypk=itype(k)
+ xk=c(1,nres+k)
+ yk=c(2,nres+k)
+ zk=c(3,nres+k)
+
+ dxk=dc_norm(1,nres+k)
+ dyk=dc_norm(2,nres+k)
+ dzk=dc_norm(3,nres+k)
+ dscj_inv=vbld_inv(k+nres)
+ xij=xj-xi
+ xik=xk-xi
+ xjk=xk-xj
+ yij=yj-yi
+ yik=yk-yi
+ yjk=yk-yj
+ zij=zj-zi
+ zik=zk-zi
+ zjk=zk-zj
+ rrij=(xij*xij+yij*yij+zij*zij)
+ rij=dsqrt(rrij) ! sc_angular needs rij to really be the inverse
+ rrik=(xik*xik+yik*yik+zik*zik)
+ rik=dsqrt(rrik)
+ rrjk=(xjk*xjk+yjk*yjk+zjk*zjk)
+ rjk=dsqrt(rrjk)
+C there are three combination of distances for each trisulfide bonds
+C The first case the ith atom is the center
+C Energy function is E=d/(a*(x-y)**2+b*(x+y)**2+c) where x is first
+C distance y is second distance the a,b,c,d are parameters derived for
+C this problem d parameter was set as a penalty currenlty set to 1.
+ eij1=dtriss/(atriss*(rij-rik)**2+btriss*(rij+rik)**2+ctriss)
+C second case jth atom is center
+ eij2=dtriss/(atriss*(rij-rjk)**2+btriss*(rij+rjk)**2+ctriss)
+C the third case kth atom is the center
+ eij3=dtriss/(atriss*(rik-rjk)**2+btriss*(rik+rjk)**2+ctriss)
+C eij2=0.0
+C eij3=0.0
+C eij1=0.0
+ eij=eij1+eij2+eij3
+C write(iout,*)i,j,k,eij
+C The energy penalty calculated now time for the gradient part
+C derivative over rij
+ fac=-eij1**2/dtriss*(2.0*atriss*(rij-rik)+2.0*btriss*(rij+rik))
+ &-eij2**2/dtriss*(2.0*atriss*(rij-rjk)+2.0*btriss*(rij+rjk))
+ gg(1)=xij*fac/rij
+ gg(2)=yij*fac/rij
+ gg(3)=zij*fac/rij
+ do m=1,3
+ gvdwx(m,i)=gvdwx(m,i)-gg(m)
+ gvdwx(m,j)=gvdwx(m,j)+gg(m)
+ enddo
+ do l=1,3
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)
+ enddo
+C now derivative over rik
+ fac=-eij1**2/dtriss*(-2.0*atriss*(rij-rik)+2.0*btriss*(rij+rik))
+ &-eij3**2/dtriss*(2.0*atriss*(rik-rjk)+2.0*btriss*(rik+rjk))
+ gg(1)=xik*fac/rik
+ gg(2)=yik*fac/rik
+ gg(3)=zik*fac/rik
+ do m=1,3
+ gvdwx(m,i)=gvdwx(m,i)-gg(m)
+ gvdwx(m,k)=gvdwx(m,k)+gg(m)
+ enddo
+ do l=1,3
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+C now derivative over rjk
+ fac=-eij2**2/dtriss*(-2.0*atriss*(rij-rjk)+2.0*btriss*(rij+rjk))-
+ &eij3**2/dtriss*(-2.0*atriss*(rik-rjk)+2.0*btriss*(rik+rjk))
+ gg(1)=xjk*fac/rjk
+ gg(2)=yjk*fac/rjk
+ gg(3)=zjk*fac/rjk
+ do m=1,3
+ gvdwx(m,j)=gvdwx(m,j)-gg(m)
+ gvdwx(m,k)=gvdwx(m,k)+gg(m)
+ enddo
+ do l=1,3
+ gvdwc(l,j)=gvdwc(l,j)-gg(l)
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+ return
+ end
&nsup,nstart_sup,anatemp,
&nend_sup,chain_length,tabperm(maxperm,maxsym),nperm,
& nstart_seq,ishift_pdb
+ double precision boxxsize,boxysize,boxzsize,enecut,sscut,sss,
+ &sssgrad
+ common /box/ boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad
+
--- /dev/null
+ double precision r_cut,rlamb
+ common /splitele/ r_cut,rlamb
C Max. number of AA residues
integer maxres
c parameter (maxres=250)
- parameter (maxres=100)
+ parameter (maxres=500)
C Appr. max. number of interaction sites
integer maxres2
parameter (maxres2=2*maxres)
C Max number of symetries
integer maxsym,maxperm
- parameter (maxsym=5,maxperm=120)
+ parameter (maxsym=12,maxperm=120)
C Max. number of variables
integer maxvar
parameter (maxvar=4*maxres)
integer MaxR,MaxT_h
integer MaxSlice
parameter (Max_Parm=1)
- parameter (MaxQ=1,MaxQ1=MaxQ+2)
- parameter(MaxR=1,MaxT_h=32)
+ parameter (MaxQ=4,MaxQ1=MaxQ+2)
+ parameter(MaxR=1,MaxT_h=36)
parameter(MaxSlice=40)
integer MaxN
parameter (MaxN=100)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 702
+C 0 0 703
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 702'
- write(iout,*)'compiled Mon Dec 3 05:37:30 2012'
+ write(iout,*)'Version 0.0 build 703'
+ write(iout,*)'compiled Thu May 15 10:35:39 2014'
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
double precision rri,xi,yi,zi,dxi,dyi,dzi,xmedi,ymedi,zmedi,
& xj,yj,zj,dxj,dyj,dzj,aaa,bbb,ael6i,ael3i,rrmij,rmij,r3ij,r6ij,
& vrmij,cosa,cosb,cosg,fac,ev1,ev2,fac3,fac4,evdwij,el1,el2,
- & eesij,ees,evdw,ene
+ & eesij,ees,evdw,ene, rij,zj_temp,xj_temp,yj_temp,
+ & sscale,sscagrad,dist_temp,xj_safe,yj_safe,zj_safe,dist_init
double precision elpp6c(2,2),elpp3c(2,2),ael6c(2,2),ael3c(2,2),
& appc(2,2),bppc(2,2)
double precision elcutoff,elecutoff_14
- integer ncont,icont(2,maxcont)
+ integer ncont,icont(2,maxcont),xshift,yshift,zshift,isubchap
double precision econt(maxcont)
*
* Load the constants of peptide bond - peptide bond interactions.
xmedi=xi+0.5*dxi
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
do 4 j=i+2,ien-1
ind=ind+1
iteli=itel(i)
dxj=c(1,j+1)-c(1,j)
dyj=c(2,j+1)-c(2,j)
dzj=c(3,j+1)-c(3,j)
- xj=c(1,j)+0.5*dxj-xmedi
- yj=c(2,j)+0.5*dyj-ymedi
- zj=c(3,j)+0.5*dzj-zmedi
+ xj=c(1,j)+0.5*dxj
+ yj=c(2,j)+0.5*dyj
+ zj=c(3,j)+0.5*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+ rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
rrmij=1.0/(xj*xj+yj*yj+zj*zj)
rmij=sqrt(rrmij)
r3ij=rrmij*rmij
econt(ncont)=eesij
endif
ees=ees+eesij
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss
4 continue
1 continue
if (lprint) then
enddo
enddo
enddo
+ write (iout,*) "indstart(me1),indend(me1)"
+ &,indstart(me1),indend(me1)
do i=indstart(me1),indend(me1)
#else
do iparm=1,nParmSet
enddo
do i=1,ntot
#endif
+
read(ientout,rec=i,err=101)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
& wtor_d,wsccor,wbond
#endif
+C write (iout,*) "tuz przed energia"
call etotal(energia(0),fT)
+C write (iout,*) "tuz za energia"
+
#ifdef DEBUG
write (iout,*) "Conformation",i
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
endif
endif
endif
+C write (iout,*) "Czy tu dochodze"
potE(iii+1,iparm)=energia(0)
do k=1,21
enetb(k,iii+1,iparm)=energia(k)
goto 106
C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
105 call egbv(evdw,evdw_t)
+C write(iout,*) 'po elektostatyce'
C
C Calculate electrostatic (H-bonding) energy of the main chain.
C
- 106 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-C
+ 106 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+C write(iout,*) 'po eelec'
+
C Calculate excluded-volume interaction energy between peptide groups
C and side chains.
C
c
c Calculate the bond-stretching energy
c
+
call ebond(estr)
-c write (iout,*) "estr",estr
+C write (iout,*) "estr",estr
C
C Calculate the disulfide-bridge and other energy and the contributions
C from other distance constraints.
C Calculate the virtual-bond-angle energy.
C
call ebend(ebe)
-cd print *,'Bend energy finished.'
+C print *,'Bend energy finished.'
C
C Calculate the SC local energy.
C
call esc(escloc)
-cd print *,'SCLOC energy finished.'
+C print *,'SCLOC energy finished.'
C
C Calculate the virtual-bond torsional energy.
C
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+C returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
c alf1=0.0D0
c alf2=0.0D0
c alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+C returning jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+C checking the distance
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C finding the closest
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
c write (iout,*) i,j,xj,yj,zj
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
+ sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
+ sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+ if (sss.le.0.0) cycle
C Calculate angle-dependent terms of energy and contributions to their
C derivatives.
call sc_angular
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
if (bb(itypi,itypj).gt.0) then
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss
else
- evdw_t=evdw_t+evdwij
+ evdw_t=evdw_t+evdwij*sss
endif
ij=icant(itypi,itypj)
aux=eps1*eps2rt**2*eps3rt**2
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
+ fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
C Calculate the radial part of the gradient
gg(1)=xj*fac
gg(2)=yj*fac
do i=1,nres
num_cont_hb(i)=0
enddo
-cd print '(a)','Enter EELEC'
-cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
+C print '(a)','Enter EELEC'
+C write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
do i=1,nres
gel_loc_loc(i)=0.0d0
gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (i.eq.1) then
+ if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1) cycle
+ else
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
+ &) cycle
+ endif
if (itel(i).eq.0) goto 1215
dxi=dc(1,i)
dyi=dc(2,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
-c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
+ if (j.eq.1) then
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+ & .or.itype(j+2).eq.ntyp1
+ &) cycle
+ else
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+ & .or.itype(j+2).eq.ntyp1
+ & .or.itype(j-1).eq.ntyp1
+ &) cycle
+ endif
+C
+C) cycle
if (itel(j).eq.0) goto 1216
ind=ind+1
iteli=itel(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
rrmij=1.0D0/rij
rij=dsqrt(rij)
rmij=1.0D0/rij
C 12/26/95 - for the evaluation of multi-body H-bonding interactions
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
ees=ees+eesij
- evdw1=evdw1+evdwij
+ evdw1=evdw1+evdwij*sss
c write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
c &'evdw1',i,j,evdwij
c &,iteli,itelj,aaa,evdw1
-c write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
+C write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
c write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
c & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
c & 1.0D0/dsqrt(rrmij),evdwij,eesij,
C Calculate contributions to the Cartesian gradient.
C
#ifdef SPLITELE
- facvdw=-6*rrmij*(ev1+evdwij)
+ facvdw=-6*rrmij*(ev1+evdwij)*sss
facel=-3*rrmij*(el1+eesij)
fac1=fac
erij(1)=xj*rmij
gelc(l,k)=gelc(l,k)+ggg(l)
enddo
enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+C ggg(1)=facvdw*xj
+C ggg(2)=facvdw*yj
+C ggg(3)=facvdw*zj
+ if (sss.gt.0.0) then
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ else
+ ggg(1)=0.0
+ ggg(2)=0.0
+ ggg(3)=0.0
+ endif
do k=1,3
ghalf=0.5D0*ggg(k)
gvdwpp(k,i)=gvdwpp(k,i)+ghalf
enddo
enddo
#else
- facvdw=ev1+evdwij
+ facvdw=(ev1+evdwij)*sss
facel=el1+eesij
fac1=fac
fac=-3*rrmij*(facvdw+facvdw+facel)
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
-
+C Returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
c yj=c(2,nres+j)-yi
c zj=c(3,nres+j)-zi
C Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+C returning the jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C Finding the closest jth atom
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+C sss is scaling function for smoothing the cutoff gradient otherwise
+C the gradient would not be continuouse
+ sss=sscale(1.0d0/(dsqrt(rrij)))
+ if (sss.le.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
if (iabs(j-i) .le. 2) then
e1=scal14*e1
e2=scal14*e2
- evdw2_14=evdw2_14+e1+e2
+ evdw2_14=evdw2_14+(e1+e2)*sss
endif
evdwij=e1+e2
c write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
c & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
c & bad(itypj,iteli)
- evdw2=evdw2+evdwij
+ evdw2=evdw2+evdwij*sss
if (calc_grad) then
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
- fac=-(evdwij+e1)*rrij
+ fac=-(evdwij+e1)*rrij*sss
+ fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/expon
ggg(1)=xj*fac
ggg(2)=yj*fac
ggg(3)=zj*fac
estr1=0.0d0
c write (iout,*) "distchainmax",distchainmax
do i=nnt+1,nct
- if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
- estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
- do j=1,3
- gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
- & *dc(j,i-1)/vbld(i)
- enddo
- if (energy_dec) write(iout,*)
- & "estr1",i,vbld(i),distchainmax,
- & gnmr1(vbld(i),-1.0d0,distchainmax)
- else
+ if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
+C estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
+C do j=1,3
+C gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
+C & *dc(j,i-1)/vbld(i)
+C enddo
+C if (energy_dec) write(iout,*)
+C & "estr1",i,vbld(i),distchainmax,
+C & gnmr1(vbld(i),-1.0d0,distchainmax)
+C else
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
+ diff = vbld(i)-vbldpDUM
+ else
diff = vbld(i)-vbldp0
c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ endif
estr=estr+diff*diff
do j=1,3
gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
enddo
- endif
-
+C endif
+C write (iout,'(a7,i5,4f7.3)')
+C & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
enddo
estr=0.5d0*AKP*estr+estr1
c
nbi=nbondterm(iti)
if (nbi.eq.1) then
diff=vbld(i+nres)-vbldsc0(1,iti)
-c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c & AKSC(1,iti),AKSC(1,iti)*diff*diff
+C write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+C & AKSC(1,iti),AKSC(1,iti)*diff*diff
estr=estr+0.5d0*AKSC(1,iti)*diff*diff
do j=1,3
gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
c write (*,'(a,i2)') 'EBEND ICG=',icg
c write (iout,*) ithet_start,ithet_end
do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
+C if (itype(i-1).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
it=itype(i-1)
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
+ if (i.eq.3) then
+ y(1)=0.0D0
+ y(2)=0.0D0
+ else
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
icrc=0
y(1)=0.0D0
y(2)=0.0D0
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
icrc=0
& E_theta,E_tc)
endif
etheta=etheta+ethetai
+c write (iout,'(a6,i5,0pf7.3,f7.3,i5)')
+c & 'ebend',i,ethetai,theta(i),itype(i)
c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
c & rad2deg*phii,rad2deg*phii1,ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
+C if (i.eq.2) cycle
+C if (itype(i-1).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
if (iabs(itype(i+1)).eq.20) iblock=2
if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.eq.3) then
+ phii=0.0d0
+ ityp1=nthetyp+1
+ do k=1,nsingle
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
common /sccalc/ time11,time12,time112,theti,it,nlobit
delta=0.02d0*pi
escloc=0.0D0
-c write (iout,'(a)') 'ESC'
+C write (iout,*) 'ESC'
do i=loc_start,loc_end
it=itype(i)
if (it.eq.ntyp1) cycle
if (it.eq.10) goto 1
nlobit=nlob(iabs(it))
c print *,'i=',i,' it=',it,' nlobit=',nlobit
-c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
+C write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
theti=theta(i+1)-pipol
x(1)=dtan(theti)
x(2)=alph(i)
dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
enddo
dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
-c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-c & esclocbi,ss,ssd
+ write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+ & esclocbi,ss,ssd
escloci=ss*escloci+(1.0d0-ss)*esclocbi
c escloci=esclocbi
c write (iout,*) escloci
enddo
dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-c & esclocbi,ss,ssd
+c & esclocbi,ss,ssd
escloci=ss*escloci+(1.0d0-ss)*esclocbi
-c write (iout,*) escloci
+C write (iout,*) 'i=',i, escloci
else
call enesc(x,escloci,dersc,ddummy,.false.)
endif
escloc=escloc+escloci
-c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
+C write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
+ write (iout,'(a6,i5,0pf7.3)')
+ & 'escloc',i,escloci
gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
& wscloc*dersc(1)
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
+C if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+C & .or. itype(i).eq.ntyp1) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
if (iabs(itype(i)).eq.20) then
iblock=2
c lprn=.true.
etors_d=0.0D0
do i=iphi_start,iphi_end-1
- if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
- & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if (i.le.3) cycle
+C if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+C & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if ((itype(i-2).eq.ntyp1).or.itype(i-3).eq.ntyp1.or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
+ & (itype(i+1).eq.ntyp1)) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))
scalar=sc
return
end
+C-----------------------------------------------------------------------
+ double precision function sscale(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscale=1.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale=0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
& eps_scp(ntyp,2),rscp(ntyp,2),eps_orig(ntyp,ntyp)
c 12/5/03 modified 09/18/03 Bond stretching parameters.
double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
+ &,vbldpDUM
integer nbondterm
common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
& aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
& distchainmax,nbondterm(ntyp)
+ &,vbldpDUM
+
#else
loc_start=2
loc_end=nres-1
- ithet_start=3
+ ithet_start=3
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
c and Stokes' radii of the peptide group and side chains
c
#ifdef CRYST_BOND
- read (ibond,*) vbldp0,akp
+ read (ibond,*) vbldp0,vbldpdum,akp
do i=1,ntyp
nbondterm(i)=1
read (ibond,*) vbldsc0(1,i),aksc(1,i)
endif
enddo
#else
- read (ibond,*) ijunk,vbldp0,akp,rjunk
+ read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i))
goto 10
else if (card(:3).eq.'TER') then
C End current chain
- ires_old=ires+1
+c ires_old=ires+1
+ ires_old=ires+2
+ itype(ires_old-1)=ntyp1
itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
+
if (itype(i).eq.ntyp1) then
-c write (iout,*) "dummy",i,itype(i)
- do j=1,3
- c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
-c c(j,i)=(c(j,i-1)+c(j,i+1))/2
- dc(j,i)=c(j,i)
- enddo
- endif
+ if (itype(i+1).eq.ntyp1) then
+C 16/01/2014 by Adasko: Adding to dummy atoms in the chain
+C first is connected prevous chain (itype(i+1).eq.ntyp1)=true
+C second dummy atom is conected to next chain itype(i+1).eq.ntyp1=false
+C if (unres_pdb) then
+C 2/15/2013 by Adam: corrected insertion of the last dummy residue
+C call refsys(i-3,i-2,i-1,e1,e2,e3,fail)
+C if (fail) then
+C e2(1)=0.0d0
+C e2(2)=1.0d0
+C e2(3)=0.0d0
+C endif !fail
+C do j=1,3
+C c(j,i)=c(j,i-1)-1.9d0*e2(j)
+C enddo
+C else !unres_pdb
+ do j=1,3
+ dcj=(c(j,i-2)-c(j,i-3))/2.0
+ c(j,i)=c(j,i-1)+dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+C endif !unres_pdb
+ else !itype(i+1).eq.ntyp1
+C if (unres_pdb) then
+C 2/15/2013 by Adam: corrected insertion of the first dummy residue
+C call refsys(i+1,i+2,i+3,e1,e2,e3,fail)
+C if (fail) then
+C e2(1)=0.0d0
+C e2(2)=1.0d0
+C e2(3)=0.0d0
+C endif
+C do j=1,3
+C c(j,i)=c(j,i+1)-1.9d0*e2(j)
+C enddo
+C else !unres_pdb
+ do j=1,3
+ dcj=(c(j,i+3)-c(j,i+2))/2.0
+ c(j,i)=c(j,i+1)-dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+C endif !unres_pdb
+ endif !itype(i+1).eq.ntyp1
+ endif !itype.eq.ntyp1
enddo
C Calculate the CM of the last side chain.
call sccenter(ires,iii,sccor)
nres=nres+1
itype(nres)=ntyp1
do j=1,3
- dcj=c(j,nres-2)-c(j,nres-3)
+ dcj=(c(j,nres-2)-c(j,nres-3))/2.0
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
nsup=nsup-1
nstart_sup=2
do j=1,3
- dcj=c(j,4)-c(j,3)
+ dcj=(c(j,4)-c(j,3))/2.0
c(j,1)=c(j,2)-dcj
c(j,nres+1)=c(j,1)
enddo
include "COMMON.FREE"
include "COMMON.CONTROL"
include "COMMON.ENERGIES"
+ include "COMMON.SPLITELE"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
call readi(controlcard,"RESCALE",rescale_mode,1)
check_conf=index(controlcard,"NO_CHECK_CONF").eq.0
call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
call readi(controlcard,'SYM',symetr,1)
write (iout,*) "DISTCHAINMAX",distchainmax
write (iout,*) "delta",delta
# Set comipiler flags for different sourcefiles
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
- set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+ set(FFLAGS0 "-mcmodel=large -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
else ()
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
print *,"potE",potE," uconst",uconst
-#ifdef NEWUNRES
- call xdrffloat(ixdrf, uconst_back, iret)
-#endif
- print *,"uconst_back",uconst_back
call xdrffloat(ixdrf, t_bath, iret)
print *,"t_bath",t_bath
+C#ifdef NEWUNRES
+ call xdrffloat(ixdrf, uconst_back, iret)
+C#endif
+ print *,"uconst_back",uconst_back
+C call xdrffloat(ixdrf, t_bath, iret)
+C print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
print *,"nss",nss
+C call xdrffloat(ixdrf, t_bath, iret)
+C print *,"t_bath",t_bath
call xdrfint(ixdrf, nfrag, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
enddo
etot=potE
- write (tytul,'(a,i6)') "Structure",kk
+ write (tytul,'(a,i6,a,f8.3)') "Structure",kk,"Temp",t_bath
call pdbout(etot,tytul,9)
endif
enddo
projects / unres.git / commitdiff