AFM cleaning with pgi compiler

[unres.git] / source / unres / src_MD-M / Makefile

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index 35c2a1f..f83b04c 100644 (file)
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -1,34 +1,30 @@
-#INSTALL_DIR = /usr/local/mpich-1.2.0
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#
-#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
-FC= ifort
-
-OPT =  -O3 -ip -w
-#OPT = -g -CB
-#OPT = -g
-CFLAGS = -DSGI -c
-
-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$(INSTALL_DIR)/include
-
-#BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
-#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a 
+#source /opt/pgi/linux86-64/13.7/mpi.csh
+###################################################################
+
+
+FC= mpif90
+OPT =  -Minfo
+
+FFLAGS = -c ${OPT} 
+FFLAGS1 = -c  -g 
+FFLAGS2 = -c  -g -O0 
+FFLAGSE = -c  -fast -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -Minfo
+
+
+LIBS = xdrf/libxdrf.a
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
 
-all: GAB
+all: no_option
+       @echo "give optin GAB or E0LL2Y"
 
 .SUFFIXES: .F
 .F.o:
        ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
 
+
 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
         matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
         pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
@@ -36,51 +32,29 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
        energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.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 \
-        MP.o compare_s1.o \
+        eigen.o blas.o add.o entmcm.o minim_mcmf.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 rattle.o gauss.o energy_split-sep.o \
-        q_measure.o gnmr1.o test.o ssMD.o permut.o distfit.o checkvar.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 isnan.o permut.o together.o
 
 no_option:
 
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
-       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
-        -DSCCORPDB
-GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_GAB.exe
-GAB: ${object} ../../lib/xdrf_em64/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 -DAMD64 \
-       -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
-       cc -o compinfo compinfo.c
-       ./compinfo | true
-       ${FC} ${FFLAGS} cinfo.f
-       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
-
-../../lib/xdrf_em64/libxdrf.a:
-       cd ../../lib/xdrf_em64 && make
-
-4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_4P.exe
-4P: ${object} xdrf/libxdrf.a
+GAB: BIN = ../../../bin/unres/MD/unres_pgf90_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 -DAMD64 -DUNRES -DISNAN \
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_E0LL2Y.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -90,6 +64,7 @@ E0LL2Y: ${object} xdrf/libxdrf.a
 xdrf/libxdrf.a:
        cd xdrf && make
 
+
 clean:
        /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
 
@@ -149,3 +124,7 @@ eigen.o : eigen.f
 
 proc_proc.o: proc_proc.c
        ${CC} ${CFLAGS} proc_proc.c
+
+isnan.o: isnan.f
+       ${FC} -Kieee -c isnan.f
+