From: Adam Liwo Date: Thu, 5 Jul 2012 10:19:09 +0000 (-0400) Subject: Merge branch 'adam' into devel X-Git-Tag: v.3.2~61^2~4 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=158e923530fe6036ef48f63ed0cd34c56a39eee6;hp=ed9648148cfa08bbdd499548965f982762cda932;p=unres.git Merge branch 'adam' into devel Conflicts: source/unres/src_MD/Makefile_MPICH_ifort --- diff --git a/.gitignore b/.gitignore index 25485f3..c0b1de6 100644 --- a/.gitignore +++ b/.gitignore @@ -17,3 +17,4 @@ mapcheck/ run/ sympcheck/ compinfo +DIL/ diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe index 2ffec15..da4efff 100755 Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ diff --git a/bin/unres/MD/unres_ifort_single_GAB.exe b/bin/unres/MD/unres_ifort_single_GAB.exe index 66109ea..228bcd7 100755 Binary files a/bin/unres/MD/unres_ifort_single_GAB.exe and b/bin/unres/MD/unres_ifort_single_GAB.exe differ diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm index 2ddc49d..4a34607 100755 Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and b/bin/wham/wham_multparm-ham_rep-oldparm differ diff --git a/source/unres/src_MD/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR index ca6210f..ccfe0c4 100644 --- a/source/unres/src_MD/COMMON.SCCOR +++ b/source/unres/src_MD/COMMON.SCCOR @@ -6,7 +6,7 @@ cc Parameters of the SCCOR term integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor common/sccor/v1sccor(maxterm_sccor,3,20,20), & v2sccor(maxterm_sccor,3,20,20), - & v0sccor(maxterm_sccor,20), + & v0sccor(ntyp,ntyp), & nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp, & nlor_sccor(ntyp,ntyp),vlor1sccor(maxterm_sccor,20,20), & vlor2sccor(maxterm_sccor,20,20), diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f deleted file mode 100644 index 08263ac..0000000 --- a/source/unres/src_MD/cinfo.f +++ /dev/null @@ -1,31 +0,0 @@ -C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 5 298 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - 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:', - & ' #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,*)'FC= ifort' - 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,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - 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_MP...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...' - write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...' - write(iout,*)'++++ End of compile info ++++' - return - end diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile deleted file mode 120000 index 8453cdd..0000000 --- a/source/wham/src/Makefile +++ /dev/null @@ -1 +0,0 @@ -Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f deleted file mode 100644 index ae30211..0000000 --- a/source/wham/src/cinfo.f +++ /dev/null @@ -1,62 +0,0 @@ -C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 570 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - 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,*)'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 .....' - 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 diff --git a/source/wham/src/include_unres/COMMON.SCCOR b/source/wham/src/include_unres/COMMON.SCCOR index efab24f..28d748a 100644 --- a/source/wham/src/include_unres/COMMON.SCCOR +++ b/source/wham/src/include_unres/COMMON.SCCOR @@ -6,7 +6,7 @@ cc Parameters of the SCCOR term integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor common /sccor/ v1sccor(maxterm_sccor,3,20,20), & v2sccor(maxterm_sccor,3,20,20), - & v0sccor(maxterm_sccor,20), + & v0sccor(ntyp,ntyp), & vlor1sccor(maxterm_sccor,20,20), & vlor2sccor(maxterm_sccor,20,20), & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),