********************************************************************************
### 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
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
Virtual-chain energies:
-EVDW= -3.681888E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 2.935543E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -5.873651E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.078573E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 1.126963E+01 WEIGHT= 1.000000D+00 (stretching)
-EBE= -2.163931E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 8.185684E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.409747E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.856076E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.806576E+01 WEIGHT= 4.288700D-01 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 5.874355E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.472773E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.305062E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EVDW= -3.681888E+01 WEIGHT= 1.352790E+00 (SC-SC)
+EVDW2= 2.935543E+01 WEIGHT= 1.593040E+00 (SC-p)
+EES= -5.873651E+01 WEIGHT= 7.153400E-01 (p-p)
+EVDWPP= -2.078573E+01 WEIGHT= 1.137100E-01 (p-p VDW)
+ESTR= 1.126963E+01 WEIGHT= 1.000000E+00 (stretching)
+EBE= -2.163931E+01 WEIGHT= 1.138730E+00 (bending)
+ESC= 8.185684E+01 WEIGHT= 1.625800E-01 (SC local)
+ETORS= 1.409747E+01 WEIGHT= 1.985990E+00 (torsional)
+ETORSD= 3.856076E-01 WEIGHT= 1.570690E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.806576E+01 WEIGHT= 4.288700E-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+EELLO= 5.874355E+00 WEIGHT= 1.603600E-01 (electrostatic-local)
+ETURN3= 1.472773E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
+ETURN4= -3.305062E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
EDIHC= 0.000000E+00 (dihedral angle constraints)
ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
=================================== 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
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 129.91 ENERGY -2.39409E+01
+REMARK time 129.91 ENERGY -1.84409E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 3.175 2.154 -1.331 0.093
ATOM 2 CA ALA 2 1.197 0.784 1.657 0.025
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 134.91 ENERGY -2.04981E+01
ATOM 1 CA GLY 1 0.816 2.415 -2.043 0.072
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 179.82 ENERGY -2.87869E+01
+REMARK time 179.82 ENERGY -2.32869E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 -3.665 1.916 -2.086 0.041
ATOM 2 CA ALA 2 -1.278 0.659 0.657 0.065
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 184.82 ENERGY -1.77686E+01
ATOM 1 CA GLY 1 -2.693 1.571 -1.824 0.033
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 254.78 ENERGY -2.68128E+01
+REMARK time 254.78 ENERGY -2.13128E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 -1.302 -1.918 -2.040 0.011
ATOM 2 CA ALA 2 0.594 -0.949 1.127 0.002
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 259.78 ENERGY -1.81992E+01
ATOM 1 CA GLY 1 -1.131 -2.328 -2.394 0.067
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 494.68 ENERGY -2.76076E+01
+REMARK time 494.68 ENERGY -2.21076E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 -4.572 -3.896 0.688 0.007
ATOM 2 CA ALA 2 -0.971 -2.586 0.123 0.012
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 499.68 ENERGY -3.13539E+01
ATOM 1 CA GLY 1 -5.163 -4.520 1.129 0.050
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 524.65 ENERGY -2.64835E+01
+REMARK time 524.65 ENERGY -2.09835E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 -5.340 -4.302 1.808 0.033
ATOM 2 CA ALA 2 -2.149 -4.739 -0.140 0.040
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
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
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
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
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
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
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
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
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
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 574.57 ENERGY -2.91219E+01
ATOM 1 CA GLY 1 -4.558 -4.447 -2.586 0.013
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 629.56 ENERGY -3.48387E+01
+REMARK time 629.56 ENERGY -2.93387E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 -0.328 4.576 -1.455 0.019
ATOM 2 CA ALA 2 0.383 1.283 0.178 0.014
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
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 639.56 ENERGY -1.93402E+01
ATOM 1 CA GLY 1 0.744 3.793 -0.867 0.005
CONECT 30 32 31
CONECT 32 34 33
ENDMDL
-REMARK time 729.52 ENERGY -2.23196E+01
+REMARK time 729.52 ENERGY -1.68196E+01
SSBOND 1 CYS -14 CYS -5
ATOM 1 CA GLY 1 -1.334 -3.443 -5.089 0.056
ATOM 2 CA ALA 2 -1.324 -1.204 -1.981 0.036
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
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
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
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
- CONECT 1 1
ENDMDL
REMARK time 749.50 ENERGY -1.89208E+01
ATOM 1 CA GLY 1 1.377 -3.465 -4.335 0.026
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
cosphi=om12-om1*om2
eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
& +akct*deltad*deltat12
- & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+ & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi+ebr
c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
c & " deltat12",deltat12," eij",eij
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -O3 -ip -w '
+ write(iout,*)'OPT = -O3 -ip '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
- write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
- write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include '
- write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
+ write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...'
+ write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include '
+ write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...'
write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
& edihcnstr,ebr*nss,
& Uconst,etot
10 format (/'Virtual-chain energies:'//
- & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
- & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
- & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
- & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
- & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
- & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
- & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
- & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
- & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
- & 'EHPB= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+ & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+ & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
& ' (SS bridges & dist. cnstr.)'/
- & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
- & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
- & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
- & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
- & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
- & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
- & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
- & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST= ',1pE16.6,' (Constraint energy)'/
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
- cdebug write(iout,*) 'dyn_ssbond_ene ',evdwij
ELSE
ind=ind+1
itypj=itype(j)
include 'COMMON.IOUNITS'
dimension ggg(3)
ehpb=0.0D0
-cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-cd write(iout,*)'link_start=',link_start,' link_end=',link_end
+c write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+c write(iout,*)'link_start=',link_start,' link_end=',link_end
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
& ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
-cd write (iout,*) "eij",eij
+c write (iout,*) "eij",eij
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)
deltat12=om2-om1+2.0d0
cosphi=om12-om1*om2
eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
- & +akct*deltad*deltat12
+ & +akct*deltad*deltat12+ebr
& +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+ & +ss_depth
c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
c & " deltat12",deltat12," eij",eij
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
write (iunit,30) ica(nct),ica(nct)+1
endif
do i=1,nss
- write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+ c trzeba uporzdkowac
+ c write (iunit,30) ica(ihpb(i))+1,ica(jhpb(i))+1
enddo
write (iunit,'(a6)') 'ENDMDL'
10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3)
#endif
return
end
+c-----------------------------------------------
+ subroutine read_cx(ixdrf,*)
+c xdrfopen should be called before this subroutine
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+#else
+ parameter (me=0)
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.HEADER'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.MD'
+ include 'COMMON.LOCAL'
+ double precision time
+ integer iret,itmp
+ real xcoord(3,maxres2+2),prec
+ real r_time,r_potE,r_uconst,r_uconst_back,r_t_bath
+
+
+#ifdef AIX
+c call xdrfopen_(ixdrf,cartname, "r", iret)
+ call xdrffloat_(ixdrf, r_time, iret)
+ if(iret.eq.0) return1
+
+ call xdrffloat_(ixdrf, r_potE), iret)
+ call xdrffloat_(ixdrf, r_uconst), iret)
+ call xdrffloat_(ixdrf, r_uconst_back), iret)
+ call xdrffloat_(ixdrf, r_t_bath), iret)
+ call xdrfint_(ixdrf, nss, iret)
+ do j=1,nss
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ enddo
+ call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
+ do i=1,nfrag
+ call xdrffloat_(ixdrf, real(qfrag(i)), iret)
+ enddo
+ do i=1,npair
+ call xdrffloat_(ixdrf, real(qpair(i)), iret)
+ enddo
+ do i=1,nfrag_back
+ call xdrffloat_(ixdrf, real(utheta(i)), iret)
+ call xdrffloat_(ixdrf, real(ugamma(i)), iret)
+ call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
+ enddo
+#else
+c call xdrfopen(ixdrf,cartname, "r", iret)
+ call xdrffloat(ixdrf, r_time, iret)
+ if(iret.eq.0) return1
+
+ call xdrffloat(ixdrf, r_potE, iret)
+ call xdrffloat(ixdrf, r_uconst, iret)
+ call xdrffloat(ixdrf, r_uconst_back, iret)
+ call xdrffloat(ixdrf, r_t_bath, iret)
+ call xdrfint(ixdrf, nss, iret)
+ do j=1,nss
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ enddo
+ call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
+ do i=1,nfrag
+ call xdrffloat(ixdrf, real(qfrag(i)), iret)
+ enddo
+ do i=1,npair
+ call xdrffloat(ixdrf, real(qpair(i)), iret)
+ enddo
+ do i=1,nfrag_back
+ call xdrffloat(ixdrf, real(utheta(i)), iret)
+ call xdrffloat(ixdrf, real(ugamma(i)), iret)
+ call xdrffloat(ixdrf, real(uscdiff(i)), iret)
+ enddo
+#endif
+ prec=10000.0
+
+ itmp=nres+nct-nnt+1
+#ifdef AIX
+ call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
+c call xdrfclose_(ixdrf, iret)
+#else
+ call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
+c call xdrfclose(ixdrf, iret)
+#endif
+
+ do i=1,nres
+ do j=1,3
+ c(j,i)=xcoord(j,i)
+ enddo
+ enddo
+ do i=nnt,nct
+ do j=1,3
+ c(j,i+nres)=xcoord(j,nres+i-nnt+1)
+ enddo
+ enddo
+
+ call int_from_cart1(.false.)
+
+ do i=1,nres-1
+ do j=1,3
+ dc(j,i)=c(j,i+1)-c(j,i)
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=2,nres-1
+ do j=1,3
+ dc(j,i+nres)=c(j,i+nres)-c(j,i)
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ enddo
+
+ return
+ end
#endif
c-----------------------------------------------------------------
subroutine statout(itime)
include 'COMMON.IOUNITS'
include 'COMMON.DERIV'
include 'COMMON.CONTACTS'
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1),
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1),
& ntask_cont_from_all(0:max_fg_procs-1),
& itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
& ntask_cont_to_all(0:max_fg_procs-1),
include "COMMON.INTERACT"
include "COMMON.SETUP"
include "COMMON.IOUNITS"
- integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
+ integer ii,jj,itask(4),
+ & ntask_cont_to,itask_cont_to(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1)
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1)
integer iproc,isent,k,l
c Determines whether to send interaction ii,jj to other processors; a given
c interaction can be sent to at most 2 processors.
include "COMMON.SETUP"
include "COMMON.IOUNITS"
integer ii,jj,itask(2),ntask_cont_from,
- & itask_cont_from(0:MaxProcs-1)
+ & itask_cont_from(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1)
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1)
integer iproc,k,l
do iproc=fg_rank+1,nfgtasks-1
do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
subroutine add_task(iproc,ntask_cont,itask_cont)
implicit none
include "DIMENSIONS"
- integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
+ integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1)
integer ii
do ii=1,ntask_cont
if (itask_cont(ii).eq.iproc) return
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
+c write(2,*)"hpb_partition: nhpb=",nhpb
#ifdef MPI
call int_bounds(nhpb,link_start,link_end)
if (.not. out1file)
link_start=1
link_end=nhpb
#endif
+c write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
return
end
C Modified 11 May 2012 by Adasko
CCC
C
- read (isccor,*,end=1113,err=1113) nsccortyp
- read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
+ read (isccor,*,end=119,err=119) nsccortyp
+ read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
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
do k=1,nterm_sccor(i,j)
- read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+ read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
- read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
+ read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
goto 999
113 write (iout,*) "Error reading torsional energy parameters."
goto 999
+ 1113 write (iout,*)
+ & "Error reading side-chain torsional energy parameters."
+ goto 999
114 write (iout,*) "Error reading double torsional energy parameters."
goto 999
115 write (iout,*)
projects / unres.git / commitdiff