Added ifdefs to include/exlucde DFA becuase of the large memory requirement problem...

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index d6ae5dd..b02dd05 100644 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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)