From: Adam Liwo Date: Wed, 18 Jul 2012 10:34:03 +0000 (-0400) Subject: Merge branch 'devel' into adam X-Git-Tag: v.3.2~72 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=cadbe84a76bf962574ad446b66153c74c7e69dd0 Merge branch 'devel' into adam Conflicts: bin/wham/wham_ifort_MPICH_GAB.exe source/cluster/wham/src/Makefile source/unres/src_MD/cinfo.f source/wham/src/cinfo.f --- cadbe84a76bf962574ad446b66153c74c7e69dd0 diff --cc bin/wham/wham_ifort_MPICH_GAB.exe index d83f6f7,dcab164..0000000 deleted file mode 100755,100755 Binary files differ diff --cc source/cluster/wham/src/Makefile index 6c9226d,333ebec..b192a7b --- a/source/cluster/wham/src/Makefile +++ b/source/cluster/wham/src/Makefile @@@ -3,9 -3,9 +3,15 @@@ BIN=../../../../bi FC = ifort OPT = -O3 -ip -w OPT = -CB -g ++<<<<<<< HEAD +FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include +CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI +LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB ++======= + FFLAGS = ${OPT} -c -I. -I./include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include + CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI + LIBS = -L$(INSTALL_DIR)/lib -lmpich ./xdrf/libxdrf.a -g -d2 -CA -CB ++>>>>>>> devel .c.o: cc -c -DLINUX -DPGI $*.c diff --cc source/wham/src/cinfo.f index 641b295,82c48ab..0000000 deleted file mode 100644,100644 --- a/source/wham/src/cinfo.f +++ /dev/null @@@ -1,62 -1,62 +1,0 @@@ --C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C - C 0 0 573 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 573' - write(iout,*)'compiled Wed Jul 18 03:05:03 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,*)'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,*)'objects = \\' - write(iout,*)' wham_multparm.o \\' - write(iout,*)' bxread.o \\' - write(iout,*)' xread.o \\' - write(iout,*)' cxread.o \\' - write(iout,*)' enecalc1.o \\' - write(iout,*)' energy_p_new.o \\' - write(iout,*)' gnmr1.o \\' - write(iout,*)' initialize_p.o \\' - write(iout,*)' molread_zs.o \\' - write(iout,*)' openunits.o \\' - write(iout,*)' readrtns.o \\' - write(iout,*)' arcos.o \\' - write(iout,*)' cartder.o \\' - write(iout,*)' cartprint.o \\' - write(iout,*)' chainbuild.o \\' - write(iout,*)' geomout.o \\' - write(iout,*)' icant.o \\' - write(iout,*)' intcor.o \\' - write(iout,*)' int_from_cart.o \\' - write(iout,*)' make_ensemble1.o \\' - write(iout,*)' matmult.o \\' - write(iout,*)' misc.o \\' - write(iout,*)' mygetenv.o \\' - write(iout,*)' parmread.o \\' - write(iout,*)' pinorm.o \\' - write(iout,*)' printmat.o \\' - write(iout,*)' proc_proc.o \\' - write(iout,*)' rescode.o \\' - write(iout,*)' setup_var.o \\' - write(iout,*)' slices.o \\' - write(iout,*)' store_parm.o \\' - write(iout,*)' timing.o \\' - write(iout,*)' wham_calc1.o' - write(iout,*)'objects_compar = \\' - write(iout,*)' readrtns_compar.o \\' - write(iout,*)' readpdb.o fitsq.o contact.o \\' - write(iout,*)' elecont.o contfunc.o cont_frag.o conf_c...' - write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...' - write(iout,*)'++++ End of compile info ++++' - return - end -C 0 4196011 2 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.4196011 build 2' - write(iout,*)'compiled Wed Jul 18 05:59:41 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,*)'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,*)'objects = \\' - write(iout,*)' wham_multparm.o \\' - write(iout,*)' bxread.o \\' - write(iout,*)' xread.o \\' - write(iout,*)' cxread.o \\' - write(iout,*)' enecalc1.o \\' - write(iout,*)' energy_p_new.o \\' - write(iout,*)' gnmr1.o \\' - write(iout,*)' initialize_p.o \\' - write(iout,*)' molread_zs.o \\' - write(iout,*)' openunits.o \\' - write(iout,*)' readrtns.o \\' - write(iout,*)' arcos.o \\' - write(iout,*)' cartder.o \\' - write(iout,*)' cartprint.o \\' - write(iout,*)' chainbuild.o \\' - write(iout,*)' geomout.o \\' - write(iout,*)' icant.o \\' - write(iout,*)' intcor.o \\' - write(iout,*)' int_from_cart.o \\' - write(iout,*)' make_ensemble1.o \\' - write(iout,*)' matmult.o \\' - write(iout,*)' misc.o \\' - write(iout,*)' mygetenv.o \\' - write(iout,*)' parmread.o \\' - write(iout,*)' pinorm.o \\' - write(iout,*)' printmat.o \\' - write(iout,*)' proc_proc.o \\' - write(iout,*)' rescode.o \\' - write(iout,*)' setup_var.o \\' - write(iout,*)' slices.o \\' - write(iout,*)' store_parm.o \\' - write(iout,*)' timing.o \\' - write(iout,*)' wham_calc1.o' - write(iout,*)'objects_compar = \\' - write(iout,*)' readrtns_compar.o \\' - write(iout,*)' readpdb.o fitsq.o contact.o \\' - write(iout,*)' elecont.o contfunc.o cont_frag.o conf_c...' - write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...' - write(iout,*)'++++ End of compile info ++++' - return - end