From: Adam Liwo <adam@piasek4.chem.univ.gda.pl>
Date: Mon, 5 Jan 2015 05:43:41 +0000 (+0100)
Subject: MREMD corrected; Langevin mode (bcast instead of scatter i2rep)
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=a3f24833ea88fb4da26e30ea225972c085e3f0fe

MREMD corrected; Langevin mode (bcast instead of scatter i2rep)
---

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/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