changes to avoid PMPI_Scatterv: Invalid buffer pointer in Intel MPI

[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 d60f106..8a07ff9 100644 (file)
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -1,26 +1,17 @@
-#-DCRYST_TOR
-# -DPROCOR
-#           -DTSCSC
-#-DTIMING \
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
-# -DMOMENT
-#-DPARVEC 
-#-DPARINT -DPARINTDER  
-
-#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/
-#INSTALL_DIR = /users/local/mpich2-1.3.1/
+###################################################################
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#INSTALL_DIR = /users/software/mpich2.x86_64/
 
 
 FC= ifort
 
-OPT =  -g -ip -w -CB 
+OPT =  -O3 -ip 
 
 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$(INSTALL_DIR)/include
+FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
+FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  
+FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
+#FFLAGS = ${FFLAGS1}
+#FFLAGSE = ${FFLAGS1}
 
 
 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
@@ -29,7 +20,8 @@ ARCH = LINUX
 PP = /lib/cpp -P
 
 
-all: unres
+all: no_option
+       @echo "Specify force field: GAB, 4P or E0LL2Y"
 
 .SUFFIXES: .F
 .F.o:
@@ -44,15 +36,17 @@ 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 dfa.o ssMD.o
 
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+no_option:
+
+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: ${object} xdrf/libxdrf.a
@@ -61,7 +55,16 @@ GAB: ${object} xdrf/libxdrf.a
        ${FC} ${FFLAGS} cinfo.f
        ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+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: ${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 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0
 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
@@ -99,13 +102,13 @@ readpdb.o : readpdb.F
        ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
 
 sumsld.o : sumsld.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+       ${FC} ${FFLAGS2} ${CPPFLAGS} sumsld.f
         
 cored.o : cored.f
-       ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+       ${FC} ${FFLAGS2} ${CPPFLAGS} cored.f
  
 rmdd.o : rmdd.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+       ${FC} ${FFLAGS2} ${CPPFLAGS} rmdd.f
 
 energy_p_new_barrier.o : energy_p_new_barrier.F
        ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F