From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Wed, 30 Oct 2013 18:31:24 +0000 (+0100)
Subject: testing Makefile for pgi compiler
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=38e7158bd207989e75c2144f9e77c2caf0978bd4

testing Makefile for pgi compiler
---

diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile
index 8453cdd..afbe4f5 120000
--- a/source/unres/src_MD/Makefile
+++ b/source/unres/src_MD/Makefile
@@ -1 +1 @@
-Makefile_MPICH_ifort
\ No newline at end of file
+Makefile_MPICH_pgf90
\ No newline at end of file
diff --git a/source/unres/src_MD/Makefile_MPICH_pgf90 b/source/unres/src_MD/Makefile_MPICH_pgf90
new file mode 100644
index 0000000..21e086d
--- /dev/null
+++ b/source/unres/src_MD/Makefile_MPICH_pgf90
@@ -0,0 +1,130 @@
+###################################################################
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+
+
+FC= mpif90
+OPT =  -fast
+
+FFLAGS = -c ${OPT} 
+FFLAGS1 = -c  -g -C
+FFLAGS2 = -c  -g -O0 
+FFLAGSE = -c  -fast -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3
+
+
+LIBS = xdrf/libxdrf.a
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+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.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 \
+        cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.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 minim_mcmf.o \
+        MP.o compare_s1.o prng.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 ssMD.o isnan.o
+
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+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 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+xdrf/libxdrf.a:
+	cd xdrf && make
+
+
+clean:
+	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+test.o: test.F
+	${FC} ${FFLAGS} ${CPPFLAGS} test.F
+
+chainbuild.o: chainbuild.F
+	${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+	${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+	${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+	${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+	${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+	${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+        
+cored.o : cored.f
+	${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+ 
+rmdd.o : rmdd.f
+	${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
+
+lagrangian_lesyng.o : lagrangian_lesyng.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
+
+MD_A-MTS.o : MD_A-MTS.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
+
+blas.o : blas.f
+	${FC} ${FFLAGS1} blas.f
+
+add.o : add.f
+	${FC} ${FFLAGS1} add.f
+
+eigen.o : eigen.f
+	${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+	${CC} ${CFLAGS} proc_proc.c
+
+isnan.o: isnan.f
+	${FC} -Kieee -c isnan.f
+	
\ No newline at end of file
diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index be05bcd..fe9fd97 100644
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,31 +1,30 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 110
+C 3 2 121
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 110'
-      write(iout,*)'compiled Tue Apr 30 09:32:51 2013'
-      write(iout,*)'compiled by czarek@piasek3'
+      write(iout,*)'Version 3.2 build 121'
+      write(iout,*)'compiled Wed Oct 30 19:26:13 2013'
+      write(iout,*)'compiled by czarek@cuda1'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 2.6.32-45-generic '
+      write(iout,*)'OS release: 3.2.0-32-generic '
       write(iout,*)'OS version:',
-     & ' #104-Ubuntu SMP Tue Feb 19 21:20:09 UTC 2013 '
+     & ' #51-Ubuntu SMP Wed Sep 26 21:33:09 UTC 2012 '
       write(iout,*)'flags:'
-      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
-      write(iout,*)'FC= ifort'
-      write(iout,*)'OPT =  -O3 -ip '
-      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
-      write(iout,*)'FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/inclu...'
-      write(iout,*)'FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  '
-      write(iout,*)'FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL...'
-      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
+      write(iout,*)'FC= mpif90'
+      write(iout,*)'OPT =  -fast'
+      write(iout,*)'FFLAGS = -c ${OPT} '
+      write(iout,*)'FFLAGS1 = -c  -g -C'
+      write(iout,*)'FFLAGS2 = -c  -g -O0 '
+      write(iout,*)'FFLAGSE = -c  -fast -Minline=name:scalar2,scala...'
+      write(iout,*)'LIBS = xdrf/libxdrf.a'
       write(iout,*)'ARCH = LINUX'
       write(iout,*)'PP = /lib/cpp -P'
       write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
       write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...'
-      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...'
+      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_pgf90_mp...'
       write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
-      write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...'
+      write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90...'
       write(iout,*)'++++ End of compile info ++++'
       return
       end
diff --git a/source/unres/src_MD/isnan.f b/source/unres/src_MD/isnan.f
new file mode 100644
index 0000000..a526a80
--- /dev/null
+++ b/source/unres/src_MD/isnan.f
@@ -0,0 +1,10 @@
+      logical function isnan(a)
+      real a
+      if (a.ne.a) then
+       isnan = .true.
+      else
+       isnan = .false.
+      end if
+      return
+      end 
+      
\ No newline at end of file