From: Cezary Czaplewski Date: Sat, 16 Feb 2013 23:58:47 +0000 (+0100) Subject: Merge branch 'prerelease-3.2.1' into czarek X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=39bffec2e960cdaa362c075425c0aa94bbd673c9 Merge branch 'prerelease-3.2.1' into czarek Conflicts: bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe bin/unres/MD/unres_gfortran_single_GAB.exe bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe bin/unres/MD/unres_ifort_MPICH_GAB.exe examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000 examples/unres/new/microcanonical/DYN_SS/hth/small_GB000.stat examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb source/unres/src_MD/Makefile_MPICH_ifort source/unres/src_MD/cinfo.f source/unres/src_MD/energy_p_new_barrier.F source/unres/src_MD/parmread.F source/unres/src_MD/ssMD.F source/unres/src_MD/unres.F --- 39bffec2e960cdaa362c075425c0aa94bbd673c9 diff --cc bin/unres/MD/unres_gfortran_single_GAB.exe index 56d88f3,fbdcabb..0000000 deleted file mode 100755,100755 Binary files differ diff --cc bin/unres/MD/unres_ifort_MPICH_GAB.exe index fed1d51,c021865..97d45b7 Binary files differ diff --cc examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000 index 1193edb,5b4bf21..9904891 --- a/examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000 +++ b/examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000 @@@ -30,8 -30,8 +30,8 @@@ United-residue force field calculation ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ - Version 3.1 build 51 - compiled Fri Feb 15 09:57:56 2013 - Version 3.1 build 65 - compiled Fri Feb 15 13:06:59 2013 ++ Version 3.1 build 52 ++ compiled Sun Feb 17 00:55:22 2013 compiled by czarek@piasek3 OS name: Linux OS release: 2.6.32-42-generic @@@ -39,11 -39,11 +39,11 @@@ flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort -- OPT = -O3 -ip -w ++ OPT = -O3 -ip FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -- FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... -- FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -- FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... ++ FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu... ++ FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include ++ FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P @@@ -415,13 -415,13 +415,13 @@@ Initial =================================== Timing =================================== -- MD calculations setup: 1.17188E-02 - Energy & gradient evaluation: 1.82461E+01 ++ MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 1.83398E+01 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 2.22773E+01 - MD steps: 2.30547E+01 ++ MD steps: 2.24727E+01 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 22.3125000000000 sec - Total wall clock time 23.0898437500000 sec ++ Total wall clock time 22.5898437500000 sec diff --cc examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb index 0ccab6c,01f2611..3d26e9a --- a/examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb +++ b/examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb @@@ -5676,9 -5672,8 +5672,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 529.65 ENERGY -2.36499E+01 +REMARK time 529.65 ENERGY -1.81499E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.898 -5.564 1.341 0.040 ATOM 2 CA ALA 2 -1.912 -4.318 -0.673 0.025 @@@ -5732,9 -5727,8 +5727,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 534.65 ENERGY -2.18306E+01 +REMARK time 534.65 ENERGY -1.63306E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.803 -6.813 -0.046 0.062 ATOM 2 CA ALA 2 -2.142 -4.422 -1.185 0.025 @@@ -5788,9 -5782,8 +5782,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 539.65 ENERGY -2.91310E+01 +REMARK time 539.65 ENERGY -2.36310E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.887 -7.438 -1.507 0.021 ATOM 2 CA ALA 2 -2.308 -4.782 -0.843 0.006 @@@ -5844,9 -5837,8 +5837,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 544.64 ENERGY -3.10983E+01 +REMARK time 544.64 ENERGY -2.55983E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -3.390 -6.761 -2.748 0.021 ATOM 2 CA ALA 2 -2.839 -4.850 0.536 0.057 @@@ -5900,9 -5892,8 +5892,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 549.62 ENERGY -1.85015E+01 +REMARK time 549.62 ENERGY -1.30015E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -2.079 -5.405 -2.917 0.049 ATOM 2 CA ALA 2 -3.379 -4.925 0.632 0.015 @@@ -5956,9 -5947,8 +5947,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 554.62 ENERGY -3.01767E+01 +REMARK time 554.62 ENERGY -2.46767E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -3.630 -4.353 -3.247 0.063 ATOM 2 CA ALA 2 -2.835 -4.497 0.440 0.015 @@@ -6012,9 -6002,8 +6002,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 559.62 ENERGY -2.63250E+01 +REMARK time 559.62 ENERGY -2.08250E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.855 -3.810 -3.007 0.005 ATOM 2 CA ALA 2 -2.482 -4.088 -0.078 0.006 @@@ -6068,9 -6057,8 +6057,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 564.57 ENERGY -3.11699E+01 +REMARK time 564.57 ENERGY -2.56699E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.870 -4.554 -2.297 0.028 ATOM 2 CA ALA 2 -2.163 -3.024 -0.123 0.003 @@@ -6124,9 -6112,8 +6112,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 569.57 ENERGY -3.02057E+01 +REMARK time 569.57 ENERGY -2.47057E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.488 -4.864 -2.047 0.006 ATOM 2 CA ALA 2 -2.257 -2.614 -0.060 0.019 @@@ -6830,9 -6816,8 +6816,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 634.56 ENERGY -2.12068E+01 +REMARK time 634.56 ENERGY -1.57068E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 0.306 4.023 -1.218 0.043 ATOM 2 CA ALA 2 0.718 0.868 0.849 0.038 @@@ -7914,9 -7898,8 +7898,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 734.50 ENERGY -3.02457E+01 +REMARK time 734.50 ENERGY -2.47457E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -0.090 -4.138 -4.253 0.038 ATOM 2 CA ALA 2 -1.821 -1.719 -1.900 0.014 @@@ -7970,9 -7953,8 +7953,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 739.50 ENERGY -3.37480E+01 +REMARK time 739.50 ENERGY -2.82480E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 0.680 -4.094 -4.317 0.008 ATOM 2 CA ALA 2 -1.615 -2.206 -1.889 0.090 @@@ -8026,9 -8008,8 +8008,8 @@@ CONECT 26 28 2 CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 - CONECT 1 1 ENDMDL -REMARK time 744.50 ENERGY -3.42503E+01 +REMARK time 744.50 ENERGY -2.87503E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 1.142 -3.973 -4.298 0.006 ATOM 2 CA ALA 2 -1.738 -2.746 -2.214 0.030 diff --cc source/unres/src_MD/cinfo.f index d2b4e20,4cc77de..3f50f77 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@@ -1,10 -1,10 +1,10 @@@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C - C 3 1 51 -C 3 1 69 ++C 3 1 52 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.1 build 51' - write(iout,*)'compiled Fri Feb 15 09:57:56 2013' - write(iout,*)'Version 3.1 build 69' - write(iout,*)'compiled Sat Feb 16 13:00:53 2013' ++ write(iout,*)'Version 3.1 build 52' ++ write(iout,*)'compiled Sun Feb 17 00:55:22 2013' write(iout,*)'compiled by czarek@piasek3' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.32-42-generic ' diff --cc source/unres/src_MD/parmread.F index cd9bda2,bdc3809..13f4882 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@@ -565,8 -565,7 +565,8 @@@ cc maxinter is maximum interaction site do l=1,maxinter do i=1,nsccortyp do j=1,nsccortyp - read (isccor,*,end=1113,err=1113) - & nterm_sccor(i,j),nlor_sccor(i,j) - read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j) ++ read (isccor,*,end=119,err=119) ++ & nterm_sccor(i,j),nlor_sccor(i,j) v0ijsccor=0.0d0 si=-1.0d0