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Fixed the homology gradient in finegrain mode
[unres.git]
/
source
/
unres
/
src_MD
/
Makefile_MPICH_ifort
diff --git
a/source/unres/src_MD/Makefile_MPICH_ifort
b/source/unres/src_MD/Makefile_MPICH_ifort
index
8a07ff9
..
d6ae5dd
100644
(file)
--- a/
source/unres/src_MD/Makefile_MPICH_ifort
+++ b/
source/unres/src_MD/Makefile_MPICH_ifort
@@
-1,5
+1,6
@@
###################################################################
INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
###################################################################
INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
FC= ifort
FC= ifort
@@
-8,13
+9,14
@@
OPT = -O3 -ip
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include
-FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -O3 -I$(INSTALL_DIR)/include
FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include
#FFLAGS = ${FFLAGS1}
#FFLAGSE = ${FFLAGS1}
FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include
#FFLAGS = ${FFLAGS1}
#FFLAGSE = ${FFLAGS1}
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+# -lmpl necessary in mpich
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
ARCH = LINUX
PP = /lib/cpp -P
ARCH = LINUX
PP = /lib/cpp -P
@@
-48,7
+50,7
@@
no_option:
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB.exe
+GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB.exe
GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
@@
-57,7
+59,7
@@
GAB: ${object} xdrf/libxdrf.a
4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_4P.exe
+4P: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P.exe
4P: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
4P: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
@@
-66,6
+68,7
@@
GAB: ${object} xdrf/libxdrf.a
E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
+#E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
@@
-102,7
+105,7
@@
readpdb.o : readpdb.F
${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
sumsld.o : sumsld.f
${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
sumsld.o : sumsld.f
- ${FC} ${FFLAGS2} ${CPPFLAGS} sumsld.f
+ ${FC} ${FFLAGS2} ${CPPFLAGS} -vec-report2 sumsld.f
cored.o : cored.f
${FC} ${FFLAGS2} ${CPPFLAGS} cored.f
cored.o : cored.f
${FC} ${FFLAGS2} ${CPPFLAGS} cored.f