From: Adam Sieradzan Date: Fri, 27 Nov 2015 09:43:04 +0000 (+0100) Subject: AFM cleaning with pgi compiler X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=dc7deba07f8e1f5bc5eb8e6e2fb433c3636c7782 AFM cleaning with pgi compiler --- diff --git a/PARAM/AA_abinitio.thet.parm.12-6-start3-torv0 b/PARAM/AA_abinitio.thet.parm.12-6-start3-torv0 new file mode 100644 index 0000000..72a01b7 --- /dev/null +++ b/PARAM/AA_abinitio.thet.parm.12-6-start3-torv0 @@ -0,0 +1,159 @@ +1 +1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +6 12 +1.8739858087 +-4.7065846165 +1.5848862063 +4.0672666579 +-6.0591380187 +3.0643431520 +0.8219208176 +-1.3260919809 +-1.3769207948 +3.0913485066 +-2.7824087946 +1.1019434973 +0.9325962077 +-5.3048959103 +2.6931619733 +3.7869963924 +-6.3841417338 +3.0226205518 +1.6982713184 +-1.7851746741 +-2.1495973586 +4.4897355934 +-3.7651931134 +1.5424323655 +1.5916495951 +0.0182714345 +0.0719522343 +6.4616536439 +-5.5965735447 +-5.0378650228 +8.3650578500 +-4.2092470358 +-2.9452614790 +2.5593579481 +0.1284549586 +-3.5443092082 +2.4263523104 +-1.2398021568 +-6.0230891776 +-0.0052148560 +1.8112638616 +0.5451106539 +-3.9116990765 +3.5061824037 +-1.2444078989 +-0.9990089131 +0.9347054661 +-0.3467874261 +-0.3680116841 +-0.0162098564 +-1.6628195494 +1.4835288934 +-5.3856969295 +-5.8016623100 +4.1840859685 +3.6173741283 +-8.9887963985 +4.0758419110 +0.0241595601 +-1.2535821970 +-0.8697364203 +0.5123603911 +-0.1885101376 +-0.5675041967 +2.5406411125 +3.2948079145 +-3.7222934814 +-3.2620172999 +4.1136303280 +-1.3831051014 +-1.7156443178 +-0.0946094969 +0.4316182714 +-0.7102632321 +-0.6591735821 +0.4654115012 +1.3554763426 +-0.8975801628 +-1.8601043791 +4.3027064130 +2.4303529307 +-0.2726177469 +2.4745670970 +2.7729730845 +0.4263733698 +-0.0482827789 +2.8140874888 +1.3461008047 +-1.6174341213 +2.1755322473 +-0.0911492447 +6.3029273462 +-0.4763806718 +-5.7272601987 +1.5627865370 +7.2031179012 +-3.9334576528 +-2.8164269874 +5.4564301445 +2.2337789725 +-5.6182931497 +4.0546225603 +1.0060369248 +-0.0302601788 +-1.2969794997 +3.2458980165 +1.6431423497 +-1.4497069228 +0.5509575412 +5.0459347512 +-1.8320867675 +-0.9707118669 +2.8569811176 +1.3414736783 +-2.7595887955 +2.1049383009 +-0.8524109671 +3.8052173636 +0.8815401486 +-3.0484079772 +0.3577142647 +5.3714960929 +-2.5245491202 +-1.4811903340 +2.8124358529 +1.7933875465 +-3.3622360313 +2.0989289684 +0.4903368828 +0.6194060830 +2.3436543631 +1.1719665455 +-0.0857561709 +-0.4593221380 +0.4016327958 +1.5819737999 +-0.3863379171 +-0.3827200865 +0.0284352341 +0.5181532275 +0.7975616209 +0.3937759008 +0.4225672135 +-1.7776089414 +1.5248768711 +5.3697703008 +2.6900849191 +-2.7219230628 +-0.3721211670 +2.3902051187 +0.8949247235 +-1.0681299083 +1.6364325390 +3.8778641409 +-0.0114104693 +-0.0755905926 diff --git a/PARAM/A_abinitio.thet.parm.16 b/PARAM/A_abinitio.thet.parm.16 new file mode 100644 index 0000000..08d1853 --- /dev/null +++ b/PARAM/A_abinitio.thet.parm.16 @@ -0,0 +1,32 @@ +v11 1.5042110253 1 +v21 2.4960272935 1 +v12 2.8811392539 1 +v22 2.0587390552 1 +v13 0.6157993704 1 +v23 -0.2364345048 1 +v14 0.0002844818 1 +v24 0.6506955228 1 +v15 0.9040301836 1 +v25 0.8568694351 1 +v16 1.0744209175 1 +v26 1.4854535195 1 +v17 1.4372624187 1 +v27 0.8030745051 1 +v18 0.2961162772 1 +v28 0.4483366176 1 +v19 0.8827707660 1 +v29 0.9841908625 1 +v110 0.8094751126 1 +v220 0.8223017679 1 +v111 1.0471727830 1 +v211 1.0792807241 1 +v112 0.8154397256 1 +v212 0.6001544387 1 +v113 0.6019098520 1 +v213 0.5595959902 1 +v114 0.3095508007 1 +v214 0.1067034591 1 +v115 0.1475373198 1 +v215 0.1727722952 1 +v116 -0.0205221855 1 +v216 0.0701980323 1 diff --git a/PARAM/A_abinitio.thet.parm.32 b/PARAM/A_abinitio.thet.parm.32 new file mode 100644 index 0000000..a526b82 --- /dev/null +++ b/PARAM/A_abinitio.thet.parm.32 @@ -0,0 +1,33 @@ +32 +1.5042110253 +2.4960272935 +2.8811392539 +2.0587390552 +0.6157993704 +-0.2364345048 +0.0002844818 +0.6506955228 +0.9040301836 +0.8568694351 +1.0744209175 +1.4854535195 +1.4372624187 +0.8030745051 +0.2961162772 +0.4483366176 +0.8827707660 +0.9841908625 +0.8094751126 +0.8223017679 +1.0471727830 +1.0792807241 +0.8154397256 +0.6001544387 +0.6019098520 +0.5595959902 +0.3095508007 +0.1067034591 +0.1475373198 +0.1727722952 +-0.0205221855 +0.0701980323 diff --git a/source/unres/src_MD-M/COMMON.SHIELD b/source/unres/src_MD-M/COMMON.SHIELD index 77126a2..56a1c71 100644 --- a/source/unres/src_MD-M/COMMON.SHIELD +++ b/source/unres/src_MD-M/COMMON.SHIELD @@ -5,9 +5,9 @@ common /shield/ VSolvSphere,VSolvSphere_div,buff_shield, & long_r_sidechain(ntyp), & short_r_sidechain(ntyp),fac_shield(maxres), - & grad_shield_side(3,15,-1:maxres),grad_shield(3,-1:maxres), - & grad_shield_loc(3,15,-1:maxres), - & ishield_list(maxres),shield_list(15,maxres), + & grad_shield_side(3,maxcont,-1:maxres),grad_shield(3,-1:maxres), + & grad_shield_loc(3,maxcont,-1:maxres), + & ishield_list(maxres),shield_list(maxcont,maxres), & ees0plist(maxcont,maxres) diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile index 35c2a1f..f83b04c 100644 --- 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 + diff --git a/source/unres/src_MD-M/Makefile_MPICH_pgf90 b/source/unres/src_MD-M/Makefile_MPICH_pgf90 new file mode 100644 index 0000000..8af9a73 --- /dev/null +++ b/source/unres/src_MD-M/Makefile_MPICH_pgf90 @@ -0,0 +1,130 @@ +#source /opt/pgi/linux86-64/13.7/mpi.csh +################################################################### + + +FC= mpif90 +OPT = -fast + +FFLAGS = -c ${OPT} +FFLAGS1 = -c -g +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-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index c7b5141..9d0e3bd 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,33 +1,30 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 40360 9 +C 0 40360 18 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40360 build 9' - write(iout,*)'compiled Fri Jan 23 21:00:08 2015' - write(iout,*)'compiled by adam@mmka' + write(iout,*)'Version 0.40360 build 18' + write(iout,*)'compiled Fri Nov 27 10:42:05 2015' + write(iout,*)'compiled by adasko@cuda1' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 3.2.0-72-generic ' + write(iout,*)'OS release: 3.2.0-32-generic ' write(iout,*)'OS version:', - & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 ' + & ' #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 = -Minfo' + write(iout,*)'FFLAGS = -c ${OPT} ' + write(iout,*)'FFLAGS1 = -c -g ' + 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 -DAMD64 ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-mult-sym...' - write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...' - write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult-syme...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...' - write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-...' + write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...' + 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_pgf90...' write(iout,*)'++++ End of compile info ++++' return end diff --git a/source/unres/src_MD-M/eigen.f b/source/unres/src_MD-M/eigen.f index 287792f..e4088ee 100644 --- a/source/unres/src_MD-M/eigen.f +++ b/source/unres/src_MD-M/eigen.f @@ -127,7 +127,7 @@ C INTEGER GROUP,I,IERR,ITS,J,JJ,M,N,NM,P,Q,R,S,SUBMAT,TAG INTEGER IND(M) C - DOUBLE PRECISION D(N),E(3*N),E2(N),W(M),Z(NM,M) + DOUBLE PRECISION D(N),E(N),E2(N),W(M),Z(NM,M) DOUBLE PRECISION RV1(N),RV2(N),RV3(N),RV4(N),RV6(N) DOUBLE PRECISION ANORM,EPS2,EPS3,EPS4,NORM,ORDER,RHO,U,UK,V DOUBLE PRECISION X0,X1,XU diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index c919907..215fb6c 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -11369,7 +11369,7 @@ C now costhet_grad enddo VofOverlap=VSolvSphere/2.0d0*(1.0-costhet)*(1.0-cosphi) - & /VSolvSphere_div + & /VSolvSphere_div*4.0d0 C now the gradient... C grad_shield is gradient of Calfa for peptide groups C write(iout,*) "shield_compon",i,k,VSolvSphere,scale_fac_dist, diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index 83ccf62..bb87d16 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -335,14 +335,16 @@ c------------------------------------------------------------------------- & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ", & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ", & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ", - & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"/ + & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR", + & "ELIPTRAN", "EAFM", "ETHETCNSTR", " "/ data wname / & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC", & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD", - & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/ + & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR", + & "WLT", "WAFM", "WTHETCNSR", " "/ data nprint_ene /20/ data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16, - & 21,0/ + & 21,0,22,23,24,25/ end c--------------------------------------------------------------------------- subroutine init_int_table diff --git a/source/unres/src_MD-M/isnan.f b/source/unres/src_MD-M/isnan.f new file mode 100644 index 0000000..a526a80 --- /dev/null +++ b/source/unres/src_MD-M/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 diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 3caff57..7aa8fd4 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -17,7 +17,7 @@ C geometry. character*80 card dimension sccor(3,20) double precision e1(3),e2(3),e3(3) - integer rescode,iterter(maxres) + integer rescode,iterter(maxres),cou logical fail do i=1,maxres iterter(i)=0 diff --git a/source/unres/src_MD-M/ssMD.F b/source/unres/src_MD-M/ssMD.F index 2e0ace7..aa938b5 100644 --- a/source/unres/src_MD-M/ssMD.F +++ b/source/unres/src_MD-M/ssMD.F @@ -138,7 +138,7 @@ c-------TESTING CODE common /sschecks/ checkstop,transgrad integer icheck,nicheck,jcheck,njcheck - double precision echeck(-1:1),deps,ssx0,ljx0 + double precision echeck(-1:1),deps,ssx0,ljx0,xi,yi,zi c-------END TESTING CODE @@ -153,11 +153,11 @@ c-------END TESTING CODE xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) - xi=mod(xi,boxxsize) + xi=dmod(xi,boxxsize) if (xi.lt.0) xi=xi+boxxsize - yi=mod(yi,boxysize) + yi=dmod(yi,boxysize) if (yi.lt.0) yi=yi+boxysize - zi=mod(zi,boxzsize) + zi=dmod(zi,boxzsize) if (zi.lt.0) zi=zi+boxzsize C define scaling factor for lipids @@ -191,11 +191,11 @@ C lipbufthick is thickenes of lipid buffore xj=c(1,nres+j) yj=c(2,nres+j) zj=c(3,nres+j) - xj=mod(xj,boxxsize) + xj=dmod(xj,boxxsize) if (xj.lt.0) xj=xj+boxxsize - yj=mod(yj,boxysize) + yj=dmod(yj,boxysize) if (yj.lt.0) yj=yj+boxysize - zj=mod(zj,boxzsize) + zj=dmod(zj,boxzsize) if (zj.lt.0) zj=zj+boxzsize if ((zj.gt.bordlipbot) &.and.(zj.lt.bordliptop)) then