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Implement minor changes on branch adam
author
Adam Liwo
<jal47@matrix.chem.cornell.edu>
Wed, 18 Jul 2012 09:34:44 +0000
(
05:34
-0400)
committer
Adam Liwo
<jal47@matrix.chem.cornell.edu>
Wed, 18 Jul 2012 09:34:44 +0000
(
05:34
-0400)
46 files changed:
bin/unres_clustMD_MPI-oldparm
[new file with mode: 0755]
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bin/wham/wham_ifort_MPICH_GAB.exe
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source/cluster/wham/src-M/arcos.o
[deleted file]
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source/cluster/wham/src-M/cartprint.o
[deleted file]
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source/cluster/wham/src-M/chainbuild.o
[deleted file]
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source/cluster/wham/src-M/contact.o
[deleted file]
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source/cluster/wham/src-M/convert.o
[deleted file]
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source/cluster/wham/src-M/energy_p_new.o
[deleted file]
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source/cluster/wham/src-M/fitsq.o
[deleted file]
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source/cluster/wham/src-M/geomout.o
[deleted file]
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source/cluster/wham/src-M/gnmr1.o
[deleted file]
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source/cluster/wham/src-M/hc.o
[deleted file]
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source/cluster/wham/src-M/icant.o
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source/cluster/wham/src-M/initialize_p.o
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source/cluster/wham/src-M/int_from_cart1.o
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source/cluster/wham/src-M/intcor.o
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source/cluster/wham/src-M/main_clust.o
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source/cluster/wham/src-M/matmult.o
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source/cluster/wham/src-M/misc.o
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source/cluster/wham/src-M/noyes.o
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source/cluster/wham/src-M/parmread.o
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source/cluster/wham/src-M/permut.o
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source/cluster/wham/src-M/pinorm.o
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source/cluster/wham/src-M/printmat.o
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source/cluster/wham/src-M/probabl.o
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source/cluster/wham/src-M/proc_proc.o
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source/cluster/wham/src-M/read_coords.o
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source/cluster/wham/src-M/read_ref_str.o
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source/cluster/wham/src-M/readpdb.o
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source/cluster/wham/src-M/readrtns.o
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source/cluster/wham/src-M/rescode.o
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source/cluster/wham/src-M/setup_var.o
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source/cluster/wham/src-M/srtclust.o
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source/cluster/wham/src-M/timing.o
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source/cluster/wham/src-M/track.o
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source/cluster/wham/src-M/work_partition.o
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source/cluster/wham/src-M/wrtclust.o
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source/cluster/wham/src-M/xdrf/ftocstr.o
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source/cluster/wham/src-M/xdrf/libxdrf.a
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source/cluster/wham/src-M/xdrf/libxdrf.o
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source/cluster/wham/src/Makefile
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source/unres/src_MD/Makefile_MPICH_ifort
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source/unres/src_MD/cinfo.f
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source/wham/src/DIMENSIONS.FREE
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diff --git a/bin/unres_clustMD_MPI-oldparm
b/bin/unres_clustMD_MPI-oldparm
new file mode 100755
(executable)
index 0000000..
da1ec02
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diff --git
a/bin/wham/wham_ifort_MPICH_GAB.exe
b/bin/wham/wham_ifort_MPICH_GAB.exe
index
3b52754
..
d83f6f7
100755
(executable)
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diff --git
a/source/cluster/wham/src-M/arcos.o
b/source/cluster/wham/src-M/arcos.o
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(file)
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..0000000
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a/source/cluster/wham/src-M/cartprint.o
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a/source/cluster/wham/src-M/chainbuild.o
b/source/cluster/wham/src-M/chainbuild.o
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a/source/cluster/wham/src-M/energy_p_new.o
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b/source/cluster/wham/src-M/fitsq.o
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a/source/cluster/wham/src-M/geomout.o
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a/source/cluster/wham/src-M/gnmr1.o
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a/source/cluster/wham/src-M/icant.o
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a/source/cluster/wham/src-M/initialize_p.o
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a/source/cluster/wham/src-M/noyes.o
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a/source/cluster/wham/src-M/pinorm.o
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a/source/cluster/wham/src-M/probabl.o
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a/source/cluster/wham/src-M/proc_proc.o
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a/source/cluster/wham/src-M/read_coords.o
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a/source/cluster/wham/src-M/read_ref_str.o
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a/source/cluster/wham/src-M/readpdb.o
b/source/cluster/wham/src-M/readpdb.o
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..0000000
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a/source/cluster/wham/src-M/readrtns.o
b/source/cluster/wham/src-M/readrtns.o
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a/source/cluster/wham/src-M/rescode.o
b/source/cluster/wham/src-M/rescode.o
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a/source/cluster/wham/src-M/setup_var.o
b/source/cluster/wham/src-M/setup_var.o
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a/source/cluster/wham/src-M/srtclust.o
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(file)
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a/source/cluster/wham/src-M/timing.o
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a/source/cluster/wham/src-M/track.o
b/source/cluster/wham/src-M/track.o
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a/source/cluster/wham/src-M/work_partition.o
b/source/cluster/wham/src-M/work_partition.o
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(file)
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diff --git
a/source/cluster/wham/src-M/wrtclust.o
b/source/cluster/wham/src-M/wrtclust.o
deleted file mode 100644
(file)
index
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..0000000
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diff --git
a/source/cluster/wham/src-M/xdrf/ftocstr.o
b/source/cluster/wham/src-M/xdrf/ftocstr.o
deleted file mode 100644
(file)
index
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..0000000
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diff --git
a/source/cluster/wham/src-M/xdrf/libxdrf.a
b/source/cluster/wham/src-M/xdrf/libxdrf.a
deleted file mode 100644
(file)
index
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..0000000
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diff --git
a/source/cluster/wham/src-M/xdrf/libxdrf.o
b/source/cluster/wham/src-M/xdrf/libxdrf.o
deleted file mode 100644
(file)
index
1f81ca3
..0000000
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diff --git
a/source/cluster/wham/src/Makefile
b/source/cluster/wham/src/Makefile
index
2f5d84f
..
6c9226d
100644
(file)
--- a/
source/cluster/wham/src/Makefile
+++ b/
source/cluster/wham/src/Makefile
@@
-3,9
+3,9
@@
BIN=../../../../bin
FC = ifort
OPT = -O3 -ip -w
OPT = -CB -g
FC = ifort
OPT = -O3 -ip -w
OPT = -CB -g
-FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include
+FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI
CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../../wham/src/xdrf/libxdrf.a -g -d2 -CA -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB
.c.o:
cc -c -DLINUX -DPGI $*.c
.c.o:
cc -c -DLINUX -DPGI $*.c
@@
-21,7
+21,7
@@
objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o
geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
- setup_var.o read_ref_str.o
+ setup_var.o read_ref_str.o gnmr1.o
unres_clust: $(objects)
$(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm
unres_clust: $(objects)
$(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm
diff --git
a/source/unres/src_MD/Makefile_MPICH_ifort
b/source/unres/src_MD/Makefile_MPICH_ifort
index
4505541
..
5af741c
100644
(file)
--- a/
source/unres/src_MD/Makefile_MPICH_ifort
+++ b/
source/unres/src_MD/Makefile_MPICH_ifort
@@
-52,7
+52,7
@@
GAB: ${object} xdrf/libxdrf.a
E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-test.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
diff --git
a/source/unres/src_MD/cinfo.f
b/source/unres/src_MD/cinfo.f
index
08263ac
..
71fc6a6
100644
(file)
--- a/
source/unres/src_MD/cinfo.f
+++ b/
source/unres/src_MD/cinfo.f
@@
-1,10
+1,10
@@
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 298
+C 2 5 299
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
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,*)'Version 2.5 build 299'
+ write(iout,*)'compiled Wed Jul 18 03:29:18 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,*)'compiled by jal47@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
diff --git
a/source/wham/src/DIMENSIONS.FREE
b/source/wham/src/DIMENSIONS.FREE
index
1c483ee
..
a2eb4e5
100644
(file)
--- a/
source/wham/src/DIMENSIONS.FREE
+++ b/
source/wham/src/DIMENSIONS.FREE
@@
-3,7
+3,7
@@
integer MaxR,MaxT_h
integer MaxSlice
parameter (Max_Parm=128)
integer MaxR,MaxT_h
integer MaxSlice
parameter (Max_Parm=128)
- parameter (MaxQ=1,MaxQ1=MaxQ+2)
+ parameter (MaxQ=4,MaxQ1=MaxQ+2)
parameter(MaxR=1,MaxT_h=32)
parameter(MaxSlice=40)
integer MaxN
parameter(MaxR=1,MaxT_h=32)
parameter(MaxSlice=40)
integer MaxN
diff --git
a/source/wham/src/Makefile_MPICH_ifort
b/source/wham/src/Makefile_MPICH_ifort
index
0635d4d
..
2a95ca8
100644
(file)
--- a/
source/wham/src/Makefile_MPICH_ifort
+++ b/
source/wham/src/Makefile_MPICH_ifort
@@
-69,7
+69,7
@@
E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
- ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y.exe
+ ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y-debug.exe
xdrf/libxdrf.a:
cd xdrf && make
xdrf/libxdrf.a:
cd xdrf && make
diff --git
a/source/wham/src/cinfo.f
b/source/wham/src/cinfo.f
index
ae30211
..
641b295
100644
(file)
--- a/
source/wham/src/cinfo.f
+++ b/
source/wham/src/cinfo.f
@@
-1,10
+1,10
@@
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 570
+C 0 0 573
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
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,*)'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,*)'compiled by jal47@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
@@
-16,7
+16,7
@@
C 0 0 570
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,*)'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$(INSTALL_DIR)/lib -lmpich -lpmpich .....'
+ write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xd...'
write(iout,*)'objects = \\'
write(iout,*)' wham_multparm.o \\'
write(iout,*)' bxread.o \\'
write(iout,*)'objects = \\'
write(iout,*)' wham_multparm.o \\'
write(iout,*)' bxread.o \\'