From: Adam Liwo Date: Thu, 5 Jul 2012 09:55:42 +0000 (-0400) Subject: 5/7/2012 by Adam X-Git-Tag: v.3.2~76 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=e6c9d7374a2bc8cc32c886706d94997d8539ad37 5/7/2012 by Adam Minor optional diagnostics in wham --- diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe index 5a2cb0a..1069e64 100755 Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ diff --git a/bin/wham/wham_ifort_MPICH_E0LL2Y.exe b/bin/wham/wham_ifort_MPICH_E0LL2Y.exe index 508b4f6..b26354a 100755 Binary files a/bin/wham/wham_ifort_MPICH_E0LL2Y.exe and b/bin/wham/wham_ifort_MPICH_E0LL2Y.exe differ diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile index 6584c5e..8453cdd 120000 --- a/source/unres/src_MD/Makefile +++ b/source/unres/src_MD/Makefile @@ -1 +1 @@ -Makefile_single_ifort \ No newline at end of file +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index afd4fb8..08263ac 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,11 +1,11 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 5 297 +C 2 5 298 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 297' - write(iout,*)'compiled Mon Jun 25 07:29:48 2012' - write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' + write(iout,*)'Version 2.5 build 298' + write(iout,*)'compiled Thu Jul 5 05:49:13 2012' + write(iout,*)'compiled by jal47@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' write(iout,*)'OS version:', @@ -16,17 +16,14 @@ C 2 5 297 write(iout,*)'OPT = -g -ip -w -CB ' 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,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include ' write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'CC = cc' - write(iout,*)'CFLAGS = -DLINUX -DPGI -c' - write(iout,*)'OPT = -O3 -ip -w' - write(iout,*)'LIBS = -Lxdrf -lxdrf' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...' + write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...' write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...' write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...' write(iout,*)'++++ End of compile info ++++' diff --git a/source/unres/src_MD/tmptmp b/source/unres/src_MD/tmptmp deleted file mode 100644 index fb6f043..0000000 --- a/source/unres/src_MD/tmptmp +++ /dev/null @@ -1 +0,0 @@ -aks255 diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile deleted file mode 100644 index 15fcd21..0000000 --- a/source/wham/src/Makefile +++ /dev/null @@ -1,68 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN = ../../../bin/wham/ -FC= ifort -#OPT = -mcmodel=medium -O3 -ip -w -OPT = -mcmodel=medium -g -CB -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -static-intel -o ${BIN}/wham_multparm-ham_rep-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile new file mode 120000 index 0000000..8453cdd --- /dev/null +++ b/source/wham/src/Makefile @@ -0,0 +1 @@ +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f index 97eabbe..ae30211 100644 --- a/source/wham/src/cinfo.f +++ b/source/wham/src/cinfo.f @@ -1,21 +1,22 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 565 +C 0 0 570 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 565' - write(iout,*)'compiled Tue May 29 04:48:26 2012' - write(iout,*)'compiled by adam@matrix.chem.cornell.edu' + write(iout,*)'Version 0.0 build 570' + write(iout,*)'compiled Thu Jul 5 03:32:30 2012' + write(iout,*)'compiled by jal47@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' - write(iout,*)'OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 ' + write(iout,*)'OS version:', + & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' write(iout,*)'flags:' write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' write(iout,*)'BIN = ../../../bin/wham' write(iout,*)'FC= ifort' write(iout,*)'OPT = -mcmodel=medium -O3 -ip -w' write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xd...' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich .....' write(iout,*)'objects = \\' write(iout,*)' wham_multparm.o \\' write(iout,*)' bxread.o \\' diff --git a/source/wham/src/cxread.F b/source/wham/src/cxread.F index 7bb2f6a..65372e3 100644 --- a/source/wham/src/cxread.F +++ b/source/wham/src/cxread.F @@ -54,14 +54,21 @@ c print *,"bumbum" do while (iret.gt.0) #if (defined(AIX) && !defined(JUBL)) +#ifdef DEBUG + write (iout,*) "ii",ii," itraj",itraj," it",it +#endif call xdrffloat_(ixdrf, rtime, iret) -c print *,"rtime",rtime," iret",iret call xdrffloat_(ixdrf, rpotE, iret) -c write (iout,*) "rpotE",rpotE," iret",iret +#ifdef DEBUG + write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret +#endif call flush(iout) call xdrffloat_(ixdrf, ruconst, iret) call xdrffloat_(ixdrf, rt_bath, iret) call xdrfint_(ixdrf, nss, iret) +#ifdef DEBUG + write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss +#endif do j=1,nss call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) @@ -73,13 +80,21 @@ c write (iout,*) "rpotE",rpotE," iret",iret call xdrffloat_(ixdrf, rprop(i), iret) enddo #else +#ifdef DEBUG + write (iout,*) "ii",ii," itraj",itraj," it",it +#endif call xdrffloat(ixdrf, rtime, iret) call xdrffloat(ixdrf, rpotE, iret) -c write (iout,*) "rpotE",rpotE," iret",iret +#ifdef DEBUG + write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret +#endif call flush(iout) call xdrffloat(ixdrf, ruconst, iret) call xdrffloat(ixdrf, rt_bath, iret) call xdrfint(ixdrf, nss, iret) +#ifdef DEBUG + write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss +#endif do j=1,nss call xdrfint(ixdrf, ihpb(j), iret) call xdrfint(ixdrf, jhpb(j), iret) @@ -102,9 +117,6 @@ c write (iout,*) "nprop",nprop #endif if (iret.eq.0) exit itraj=mod(it,totraj(iR,iparm)) -#ifdef DEBUG - write (iout,*) "ii",ii," itraj",itraj," it",it -#endif if (iset.eq.0) iset = 1 call flush(iout) it=it+1