From: Adam Liwo Date: Mon, 5 Jan 2015 05:50:09 +0000 (+0100) Subject: Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=71ab8ad9b5eacd0bbf5c069f91191d293f43f4de;hp=641d04ddae7b3a57c3c949f3f980374896c94b58;p=unres.git Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 Conflicts: source/unres/src_MD-M/cinfo.f source/wham/src-M/cinfo.f --- diff --git a/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe b/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe index 09cd60c..7056540 100755 Binary files a/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe and b/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe differ diff --git a/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe index a28de51..e1717c1 100755 Binary files a/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe differ diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe index a440770..362485e 100755 Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe differ diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe index 931588b..a42bceb 100755 Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe differ diff --git a/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe index 9df4841..45fdc14 100755 Binary files a/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe differ diff --git a/bin/unres/MD/unres_gfort_MPICH_GAB.exe b/bin/unres/MD/unres_gfort_MPICH_GAB.exe index 3fe9115..24b68e5 100755 Binary files a/bin/unres/MD/unres_gfort_MPICH_GAB.exe and b/bin/unres/MD/unres_gfort_MPICH_GAB.exe differ diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe index a1a077b..0aff9aa 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/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe index 2f98745..5478a9e 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/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index 026c1b6..66532d0 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -1792,10 +1792,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - +Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index 237f29d..708ae58 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,4 +1,36 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C +<<<<<<< HEAD +C 0 40360 35 + subroutine cinfo + include 'COMMON.IOUNITS' + write(iout,*)'++++ Compile info ++++' + write(iout,*)'Version 0.40360 build 35' + write(iout,*)'compiled Mon Jan 5 06:42:38 2015' + write(iout,*)'compiled by adam@piasek4' + write(iout,*)'OS name: Linux ' + write(iout,*)'OS release: 3.2.0-70-generic ' + write(iout,*)'OS version:', + & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' + write(iout,*)'flags:' + write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7' + write(iout,*)'FC= gfortran' + write(iout,*)'OPT = -O' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...' + 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 -DG77 -DAMD64 ...' + write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-D-symetr...' + write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...' + write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult-syme...' + write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...' + write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-...' +======= C 2 3 3460 subroutine cinfo include 'COMMON.IOUNITS' @@ -28,6 +60,7 @@ C 2 3 3460 write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' +>>>>>>> 641d04ddae7b3a57c3c949f3f980374896c94b58 write(iout,*)'++++ End of compile info ++++' return end diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index 34a5343..743cc8f 100644 --- a/source/unres/src_MD/MREMD.F +++ b/source/unres/src_MD/MREMD.F @@ -1996,9 +1996,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) +Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index b35a910..aaefbc5 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,33 +1,33 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 3 2 128 +C 3 2 132 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.2 build 128' - write(iout,*)'compiled Wed Dec 10 13:14:48 2014' - write(iout,*)'compiled by adam@mmka' + write(iout,*)'Version 3.2 build 132' + write(iout,*)'compiled Mon Jan 5 06:40:38 2015' + write(iout,*)'compiled by adam@piasek4' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 3.2.0-72-generic ' + write(iout,*)'OS release: 3.2.0-70-generic ' write(iout,*)'OS version:', - & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 ' + & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' write(iout,*)'flags:' + write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7' write(iout,*)'FC= gfortran' - write(iout,*)'FFLAGS = -c ${OPT} -I.' - write(iout,*)'FFLAGS1 = -c ${OPT1} -I.' - write(iout,*)'CC = cc' - write(iout,*)'CFLAGS = -DLINUX -DPGI -c' - write(iout,*)'OPT = -O -fbounds-check -g' - write(iout,*)'OPT1 = -g ' - write(iout,*)'LIBS = -Lxdrf -lxdrf' + write(iout,*)'OPT = -O' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...' 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 -DAMD64 -DUNRE...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfortran...' - write(iout,*)'4P: CPPFLAGS = -DLINUX -DAMD64 -DUNRES -DISNAN \\' - write(iout,*)' -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA ...' - write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfortran_...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DAMD64 -DU...' + write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...' + write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...' + write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...' + write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...' + write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...' write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...' write(iout,*)'++++ End of compile info ++++' return diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f deleted file mode 100644 index 0672985..0000000 --- a/source/wham/src-M/cinfo.f +++ /dev/null @@ -1,63 +0,0 @@ -C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 700 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 700' - write(iout,*)'compiled Tue Oct 30 05:53:04 2012' - write(iout,*)'compiled by aks255@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' - write(iout,*)'CC = cc' - write(iout,*)'FC = ifort' - write(iout,*)'OPT = -g -CB' - write(iout,*)'FFLAGS = -c ${OPT} -I. -I./include_unres -I$(IN...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...' - write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...' - 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,*)' read_dist_constr.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 permut.o fitsq.o contact.o \\' - write(iout,*)' elecont.o contfunc.o cont_frag.o conf_c...' - write(iout,*)'++++ End of compile info ++++' - return - end