X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMakefile_MPICH_ifort;h=9661fddf9d58862fe8b8e0c833852db9c90f21c0;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=450554111b913dd1654ce6709970107760eb11b4;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index 4505541..9661fdd 100644
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -1,24 +1,31 @@
 ###################################################################
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
 
 
-FC= ifort
+CC = gcc 
+FC = /opt/cray/craype/2.5.3/bin/ftn
 
-OPT =  -g -ip -w -CB 
+OPT =  -O3 -ip
+#OPT =  -g -CA -CB
 
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
-FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include 
-FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include  
-FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+#FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include
+#FFLAGS = ${FFLAGS1}
+FFLAGS1 = ${FFLAGS}
+FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include
+FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
+#FFLAGSE = ${FFLAGS}
 
 
 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+#/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
+all: no_option
+        @echo "Specify force field: GAB, 4P or E0LL2Y"
 
-all: unres
 
 .SUFFIXES: .F
 .F.o:
@@ -33,24 +40,25 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
         cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
         mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
         eigen.o blas.o add.o entmcm.o minim_mcmf.o \
-        MP.o compare_s1.o prng.o \
+        MP.o compare_s1.o prng_32.o \
         banach.o rmsd.o elecont.o dihed_cons.o \
         sc_move.o local_move.o \
         intcartderiv.o lagrangian_lesyng.o\
 	stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
         surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
-        q_measure.o gnmr1.o test.o
+        q_measure.o gnmr1.o test.o ssMD.o
 
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB.exe
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+        -DSCCORPDB
+GAB: BIN = /lustre/tetyda/home/liwo/bin/unres_intel_MPI_GAB.exe
 GAB: ${object} xdrf/libxdrf.a
 	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0
 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
@@ -60,7 +68,7 @@ E0LL2Y: ${object} xdrf/libxdrf.a
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
 xdrf/libxdrf.a:
-	cd xdrf && make
+	cd ../../lib/xdrf && make
 
 
 clean: