From: Adam Kazimierz Sieradzan Date: Tue, 17 Jul 2012 08:40:16 +0000 (-0400) Subject: Merge branch 'adasko' into devel X-Git-Tag: v.3.2~72^2~5 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=a20d7ba73b9caa74140350c4c97fa62d83711703 Merge branch 'adasko' into devel Dzialajacy D i L aminokwasy dla src_MD Conflicts: bin/unres/MD/unres_ifort_MPICH_GAB.exe bin/wham/wham_multparm-ham_rep-oldparm source/unres/src_MD/Makefile source/unres/src_MD/Makefile_MPICH_ifort source/unres/src_MD/cinfo.f source/wham/src/Makefile source/wham/src/cinfo.f --- a20d7ba73b9caa74140350c4c97fa62d83711703 diff --cc .gitignore index 8b33225,3204def..3eaac99 --- a/.gitignore +++ b/.gitignore @@@ -21,6 -16,6 +21,8 @@@ gradcheck mapcheck/ run/ sympcheck/ + bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe + DIL compinfo +DIL/ +bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe diff --cc bin/unres/MD/unres_ifort_MPICH_GAB.exe index da4efff,b7cc647..3365b85 Binary files differ diff --cc source/unres/src_MD/Makefile index 0000000,8ebb82b..54399d1 mode 000000,100644..100644 --- a/source/unres/src_MD/Makefile +++ b/source/unres/src_MD/Makefile @@@ -1,0 -1,124 +1,124 @@@ + INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh + + + FC= ifort + + OPT = -g -ip -w -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 -CB -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include + + + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a + + ARCH = LINUX + PP = /lib/cpp -P + + + all: unres + + .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 + + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\ + -DSCCORPDB -GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe ++GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_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_ifort_MPICH_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 diff --cc source/unres/src_MD/cinfo.f index 0000000,d3ab9f4..31a0d51 mode 000000,100644..100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@@ -1,0 -1,31 +1,31 @@@ + C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 5 358 ++C 2 5 360 + subroutine cinfo + include 'COMMON.IOUNITS' + write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 358' - write(iout,*)'compiled Wed Jul 11 07:10:02 2012' ++ write(iout,*)'Version 2.5 build 360' ++ write(iout,*)'compiled Tue Jul 17 04:36:51 2012' + write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' + write(iout,*)'OS name: Linux ' + write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' + write(iout,*)'OS version:', + & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' + write(iout,*)'flags:' + write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' + write(iout,*)'FC= ifort' + write(iout,*)'OPT = -g -ip -w -CB ' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' + write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' + write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include ' + write(iout,*)'FFLAGSE = -c -w -O3 -CB -ipo -ipo_obj -opt_rep...' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' + 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,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...' + write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...' + write(iout,*)'++++ End of compile info ++++' + return + end