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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1386 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-01-17 23:46:47 +00:00
parent d5514c3194
commit f953536132
17 changed files with 19 additions and 19 deletions
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2
src/MAKE/Makefile.crockett
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@ -6,7 +6,7 @@ SHELL = /bin/sh
# System-specific settings
CC = mpiCC
CCFLAGS = -g -O -DFFT_NONE -DGZIP
CCFLAGS = -g -O -DFFT_NONE -DLAMMPS_GZIP
DEPFLAGS = -M
LINK = mpiCC
LINKFLAGS = -g -O

2
src/MAKE/Makefile.debian
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@ -6,7 +6,7 @@ SHELL = /bin/sh
# System-specific settings
CC = g++
CCFLAGS = -g -O -I/usr/lib/mpich/include/ -DFFT_FFTW -DGZIP
CCFLAGS = -g -O -I/usr/lib/mpich/include/ -DFFT_FFTW -DLAMMPS_GZIP
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L/usr/lib/mpich/lib

2
src/MAKE/Makefile.g++
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@ -5,7 +5,7 @@ SHELL = /bin/sh
# System-specific settings
CC = g++
CCFLAGS = -g -O -DFFT_FFTW -DGZIP -DMPICH_IGNORE_CXX_SEEK
CCFLAGS = -g -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O

2
src/MAKE/Makefile.g++_meam
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@ -6,7 +6,7 @@ SHELL = /bin/sh
# System-specific settings
CC = g++
CCFLAGS = -g -O -DFFT_FFTW -DGZIP -DMPICH_IGNORE_CXX_SEEK
CCFLAGS = -g -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L/home/sjplimp/lammps/lib/meam \

2
src/MAKE/Makefile.g++_poems
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@ -7,7 +7,7 @@ SHELL = /bin/sh
CC = g++
CCFLAGS = -g -O -I/home/sjplimp/lammps/lib/poems \
-DFFT_FFTW -DGZIP -DMPICH_IGNORE_CXX_SEEK
-DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L/home/sjplimp/lammps/lib/poems

2
src/MAKE/Makefile.g++_poems_meam
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@ -7,7 +7,7 @@ SHELL = /bin/sh
CC = g++
CCFLAGS = -g -O -I/home/sjplimp/lammps/lib/poems \
-DFFT_FFTW -DGZIP -DMPICH_IGNORE_CXX_SEEK
-DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L/home/sjplimp/lammps/lib/poems \

2
src/MAKE/Makefile.linux
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@ -5,7 +5,7 @@ SHELL = /bin/sh
# System-specific settings
CC = icc
CCFLAGS = -O -DFFT_FFTW -DGZIP -DMPICH_IGNORE_CXX_SEEK
CCFLAGS = -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = icc
LINKFLAGS = -O

2
src/MAKE/Makefile.linux_poems_meam
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@ -7,7 +7,7 @@ SHELL = /bin/sh
CC = icc
CCFLAGS = -O -I/home/sjplimp/lammps/lib/poems \
-DFFT_FFTW -DGZIP -DMPICH_IGNORE_CXX_SEEK
-DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = icc
LINKFLAGS = -O -L/home/sjplimp/lammps/lib/poems \

2
src/MAKE/Makefile.odin
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@ -6,7 +6,7 @@ SHELL = /bin/sh
# System-specific settings
CC = g++
CCFLAGS = -O -I/opt/mpich-mx/include -DFFT_NONE -DGZIP
CCFLAGS = -O -I/opt/mpich-mx/include -DFFT_NONE -DLAMMPS_GZIP
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -O -L/opt/mpich-mx/lib -L/opt/mx/lib

2
src/MAKE/Makefile.pg
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@ -8,7 +8,7 @@ SHELL = /bin/sh
CC = pgCC -fast
CCFLAGS = -I/usr/local/mpich-1.2.6/pg/include \
-I/usr/local/include \
-DFFT_FFTW -DGZIP
-DFFT_FFTW -DLAMMPS_GZIP
DEPFLAGS = -M
LINK = pgCC
LINKFLAGS = -L/usr/local/mpich-1.2.6/pg/lib \

2
src/MAKE/Makefile.pg_meam
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@ -8,7 +8,7 @@ SHELL = /bin/sh
CC = pgCC -fast
CCFLAGS = -I/usr/local/mpich-1.2.6/pg/include \
-I/usr/local/include \
-DFFT_FFTW -DGZIP
-DFFT_FFTW -DLAMMPS_GZIP
DEPFLAGS = -M
LINK = pgCC
LINKFLAGS = -L/usr/local/mpich-1.2.6/pg/lib \

2
src/MAKE/Makefile.ydl
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@ -8,7 +8,7 @@ SHELL = /bin/sh
CC = xlc -q64
CCFLAGS = -g -O -I/opt/mpich/include \
-I/usr/local/include -L/opt/mpich/lib64 \
-DFFT_FFTW -DGZIP
-DFFT_FFTW -DLAMMPS_LAMMPS_GZIP
DEPFLAGS = -M
LINK = xlc -q64
LINKFLAGS = -g -O -L/opt/mpich/lib64 \

2
src/dump.cpp
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@ -285,7 +285,7 @@ void Dump::openfile()
if (me == 0 || multiproc) {
if (compressed) {
#ifdef GZIP
#ifdef LAMMPS_GZIP
char gzip[128];
sprintf(gzip,"gzip -6 > %s",filecurrent);
fp = popen(gzip,"w");

2
src/fix_tmd.cpp
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@ -529,7 +529,7 @@ void FixTMD::open(char *file)
if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
if (!compressed) fp = fopen(file,"r");
else {
#ifdef GZIP
#ifdef LAMMPS_GZIP
char gunzip[128];
sprintf(gunzip,"gunzip -c %s",file);
fp = popen(gunzip,"r");

2
src/output.cpp
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@ -55,7 +55,7 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
newarg[2] = (char *) "temp";
modify->add_compute(3,newarg);
newarg[0] = (char *) "thermo_pressure";
newarg[0] = (char *) "thermo_press";
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = (char *) "thermo_temp";

2
src/read_data.cpp
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@ -1201,7 +1201,7 @@ void ReadData::open(char *file)
if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
if (!compressed) fp = fopen(file,"r");
else {
#ifdef GZIP
#ifdef LAMMPS_GZIP
char gunzip[128];
sprintf(gunzip,"gunzip -c %s",file);
fp = popen(gunzip,"r");

6
src/thermo.cpp
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@ -125,7 +125,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
internal_drot = internal_grot = 0;
id_temp = (char *) "thermo_temp";
id_press = (char *) "thermo_pressure";
id_press = (char *) "thermo_press";
id_pe = (char *) "thermo_pe";
id_drot = (char *) "thermo_rotate_dipole";
id_grot = (char *) "thermo_rotate_gran";
@ -410,12 +410,12 @@ void Thermo::modify_params(int narg, char **arg)
error->warning("Temperature for thermo pressure is not for group all");
// reset id_pre of pressure to new temp ID
// either pressure currently being used by thermo or "thermo_pressure"
// either pressure currently being used by thermo or "thermo_press"
if (index_press >= 0) {
icompute = modify->find_compute(id_compute[index_press]);
if (icompute < 0) error->all("Press ID for thermo does not exist");
} else icompute = modify->find_compute((char *) "thermo_pressure");
} else icompute = modify->find_compute((char *) "thermo_press");
delete [] modify->compute[icompute]->id_pre;
modify->compute[icompute]->id_pre = new char[n];