Fixed a MAJOR error in WHAM; energies were computed inconsistently

[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 3d99570..8c860d5 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
@@ -8,11 +9,13 @@ OPT =  -O3 -ip
 
 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}
 
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+# -lmpl necessary in mpich
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
 
 ARCH = LINUX
 PP = /lib/cpp -P
@@ -40,13 +43,13 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 ssMD.o
+        q_measure.o gnmr1.o test.o dfa.o ssMD.o
 
 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: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB.exe
 GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -55,7 +58,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 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
@@ -64,7 +67,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -100,13 +103,13 @@ readpdb.o : readpdb.F
        ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
 
 sumsld.o : sumsld.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+       ${FC} ${FFLAGS2} ${CPPFLAGS} -vec-report2   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