From: Adam Liwo Date: Wed, 17 Jun 2015 12:59:54 +0000 (+0200) Subject: Added ifdefs to include/exlucde DFA becuase of the large memory requirement problem... X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=1c72360272923dc9e4bb3cdf4337e8ea20f8b5a7;p=unres.git Added ifdefs to include/exlucde DFA becuase of the large memory requirement problem with DFA. --- diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort index d6ae5dd..b02dd05 100644 --- a/source/unres/src_MD/Makefile_MPICH_ifort +++ b/source/unres/src_MD/Makefile_MPICH_ifort @@ -44,7 +44,7 @@ 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 dfa.o ssMD.o + q_measure.o gnmr1.o test.o ssMD.o no_option: @@ -76,6 +76,35 @@ E0LL2Y: ${object} xdrf/libxdrf.a ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} +GAB-DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DDFA +GAB-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB-DFA.exe +GAB-DFA: ${object} dfa.o xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + +4P-DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DDFA +4P-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P-DFA.exe +4P-DFA: ${object} dfa.o xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y-DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DDFA +#E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe +E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-DFA.exe +E0LL2Y-DFA: ${object} dfa.o xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + + xdrf/libxdrf.a: cd xdrf && make diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 002f211..5d46bbb 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -28,6 +28,12 @@ cMS$ATTRIBUTES C :: proc_proc c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank, c & " nfgtasks",nfgtasks call flush(iout) +#ifndef DFA + edfadis=0.0d0 + edfator=0.0d0 + edfanei=0.0d0 + edfabet=0.0d0 +#endif if (nfgtasks.gt.1) then #ifdef MPI time00=MPI_Wtime() @@ -132,6 +138,7 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue +#ifdef DFA C BARTEK for dfa test! if (wdfa_dist.gt.0) then call edfad(edfadis) @@ -156,6 +163,7 @@ c print*, 'edfan is finished!', edfanei else edfabet=0 endif +#endif c print*, 'edfab is finished!', edfabet cmc cmc Sep-06: egb takes care of dynamic ss bonds too diff --git a/source/unres/src_MD/energy_split-sep.F b/source/unres/src_MD/energy_split-sep.F index f40b7af..9d0b82f 100644 --- a/source/unres/src_MD/energy_split-sep.F +++ b/source/unres/src_MD/energy_split-sep.F @@ -264,7 +264,12 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.VAR' include 'COMMON.LOCAL' include 'COMMON.CONTROL' - +#ifndef DFA + edfadis=0.0d0 + edfator=0.0d0 + edfanei=0.0d0 + edfabet=0.0d0 +#endif c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot c call flush(iout) if (modecalc.eq.12.or.modecalc.eq.14) then @@ -396,7 +401,7 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue - +#ifdef DFA C BARTEK for dfa test! if (wdfa_dist.gt.0) then call edfad(edfadis) @@ -422,6 +427,7 @@ c print*, 'edfan is finished!', edfanei edfabet=0.0 endif c print*, 'edfab is finished!', edfabet +#endif c c Calculate the short-range part of Evdwpp c diff --git a/source/unres/src_MD/gradient_p.F b/source/unres/src_MD/gradient_p.F index dd59b31..a29f83a 100644 --- a/source/unres/src_MD/gradient_p.F +++ b/source/unres/src_MD/gradient_p.F @@ -428,6 +428,12 @@ C do intertyp=1,3 gloc_sc(intertyp,i,icg)=0.0d0 enddo +#ifndef DFA + gdfad(j,i)=0.0d0 + gdfat(j,i)=0.0d0 + gdfan(j,i)=0.0d0 + gdfab(j,i)=0.0d0 +#endif enddo enddo c diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 509361d..918c761 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -1087,6 +1087,7 @@ C Juyong:READ read_info C READ fragment information!! C both routines should be in dfa.F file!! +#ifdef DFA if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and. & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then call init_dfa_vars @@ -1094,6 +1095,7 @@ C both routines should be in dfa.F file!! call read_dfa_info print*, 'read_dfa_info finished!' endif +#endif C if (pdbref) then if(me.eq.king.or..not.out1file)