Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1

diff --git a/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe b/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe
index 09cd60c..7056540 100755 (executable)
Binary files a/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe and b/bin/unres/MD/unres-D-symetr_gfort_MPICH_GAB.exe differ

diff --git a/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe
index a28de51..e1717c1 100755 (executable)
Binary files a/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres-mult-symetr_gfort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe
index a440770..362485e 100755 (executable)
Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe
index 931588b..a42bceb 100755 (executable)
Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe differ

diff --git a/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe
index 9df4841..45fdc14 100755 (executable)
Binary files a/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_gfort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres_gfort_MPICH_GAB.exe b/bin/unres/MD/unres_gfort_MPICH_GAB.exe
index 3fe9115..24b68e5 100755 (executable)
Binary files a/bin/unres/MD/unres_gfort_MPICH_GAB.exe and b/bin/unres/MD/unres_gfort_MPICH_GAB.exe differ

diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index a1a077b..0aff9aa 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index 2f98745..5478a9e 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/source/unres/src_CSA/Makefile_MPICH_ifort b/source/unres/src_CSA/Makefile_MPICH_ifort
index 1720452..8a8aa2b 100644 (file)
--- a/source/unres/src_CSA/Makefile_MPICH_ifort
+++ b/source/unres/src_CSA/Makefile_MPICH_ifort
@@ -1,6 +1,6 @@
 ###################################################################
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
 
 FC= ifort
 
@@ -11,8 +11,8 @@ FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include
 FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  
 FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
 
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich 
+# -lmpl only necessary for mpich2-1.4.1p1_intel
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl
 
 ARCH = LINUX
 PP = /lib/cpp -P
@@ -45,7 +45,6 @@ no_option:
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
 GAB: BIN = ../../../bin/unres/CSA/unres_csa_ifort_MPICH_GAB.exe
-LIBS =  -lpthread -L$(INSTALL_DIR)/lib -lmpich
 GAB: ${object}
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index 026c1b6..66532d0 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -1792,10 +1792,14 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
               enddo
              endif
 #endif
-              call mpi_scatter(i2set,1,mpi_integer,
-     &           iset,1,mpi_integer,king,
-     &           CG_COMM,ierr) 
-
+Corrected AL 8/19/2014: each processor needs whole iset array not only its
+c own element
+c              call mpi_scatter(i2set,1,mpi_integer,
+c     &           iset,1,mpi_integer,king,
+c     &           CG_COMM,ierr)
+              call mpi_bcast(i2set(0),nodes,mpi_integer,king,
+     &         CG_COMM,ierr)
+              iset=i2set(me)
            endif
 
 

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
deleted file mode 100644 (file)
index 4960339c40f7b89fde7d5718ae644d181c3719b8..0000000000000000000000000000000000000000
--- a/source/unres/src_MD-M/Makefile
+++ /dev/null
@@ -1,131 +0,0 @@
-CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \
-           -DPGI -DSPLITELE -DISNAN -DAMD64 \
-           -DPROCOR -DLANG0 \
-       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB 
-## -DPROCOR
-## -DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
-
-#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$(INSTALL_DIR)/include
-FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
-FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
-
-BIN = ../../../bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
-#LIBS = -L$(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 -g -d2 -CA -CB
-
-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_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 \
-        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 permut.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 \
-        together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
-        indexx.o MP.o compare_s1.o prng_32.o \
-        test.o banach.o distfit.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
-
-unres: ${object} proc_proc.o
-       cc -o compinfo compinfo.c 
-       ./compinfo | true
-       ${FC} ${FFLAGS} cinfo.f
-       ${FC} ${OPT} -Wl,-M ${object} proc_proc.o cinfo.o ${LIBS}  -o ${BIN}
-
-
-clean:
-       /bin/rm *.o
-
-newconf.o: newconf.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f
-
-bank.o: bank.F
-       ${FC} ${FFLAGS} ${CPPFLAGS} bank.F
-
-diff12.o: diff12.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f
-
-csa.o: csa.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} csa.f
-
-shift.o: shift.F
-       ${FC} ${FFLAGS} ${CPPFLAGS} shift.F
-
-ran.o: ran.f
-       ${FC} ${FFLAGS} ${CPPFLAGS} ran.f
-
-together.o: together.F
-       ${FC} ${FFLAGS} ${CPPFLAGS} together.F
-
-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
-
-permut.o : permut.F
-       ${FC} ${FFLAGS2} ${CPPFLAGS} permut.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.o : energy_p_new.F
-       ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
-
-lagrangian_lesyng.o : lagrangian_lesyng.F
-       ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
-
-proc_proc.o: proc_proc.c
-       ${CC} ${CFLAGS} proc_proc.c

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
new file mode 120000 (symlink)
index 0000000000000000000000000000000000000000..8453cddeb7b08caf0a886e4bb11a3abc3a14980c
--- /dev/null
+++ b/source/unres/src_MD-M/Makefile
@@ -0,0 +1 @@
+Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/unres/src_MD-M/Makefile_MPICH_ifort b/source/unres/src_MD-M/Makefile_MPICH_ifort
index 0d2a6d4..96d91a2 100644 (file)
--- a/source/unres/src_MD-M/Makefile_MPICH_ifort
+++ b/source/unres/src_MD-M/Makefile_MPICH_ifort
@@ -1,6 +1,6 @@
 ###################################################################
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
 
 FC= ifort
 
@@ -11,8 +11,8 @@ FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include
 FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  
 FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
 
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+# -lmpl only necessary for mpich2-1.4.1p1_intel
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl
 
 ARCH = LINUX
 PP = /lib/cpp -P

diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index 237f29d..36b5de7 100644 (file)
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,33 +1,33 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3460
+C 0 40360 1
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.3 build 3460'
-      write(iout,*)'compiled Mon Oct 29 07:58:47 2012'
-      write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+      write(iout,*)'Version 0.40360 build 1'
+      write(iout,*)'compiled Wed Jan  7 10:41:15 2015'
+      write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+      write(iout,*)'OS release: 3.2.0-70-generic '
       write(iout,*)'OS version:',
-     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+     & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
       write(iout,*)'flags:'
-      write(iout,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\'
-      write(iout,*)'           -DPGI -DSPLITELE -DISNAN -DAMD64 \\'
-      write(iout,*)'           -DPROCOR -DLANG0 \\'
-      write(iout,*)'   -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORP...'
-      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+      write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
       write(iout,*)'FC= ifort'
-      write(iout,*)'OPT =  -O3 -ip -w'
-      write(iout,*)'CFLAGS = -DSGI -c'
-      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
-      write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
-      write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include'
-      write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report ...'
-      write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_o...'
-      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
+      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,*)'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,*)'++++ End of compile info ++++'
       return
       end

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 34a5343..743cc8f 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -1996,9 +1996,14 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
               enddo
              endif
 #endif
-              call mpi_scatter(i2set,1,mpi_integer,
-     &           iset,1,mpi_integer,king,
-     &           CG_COMM,ierr) 
+Corrected AL 8/19/2014: each processor needs whole iset array not only its
+c own element
+c              call mpi_scatter(i2set,1,mpi_integer,
+c     &           iset,1,mpi_integer,king,
+c     &           CG_COMM,ierr)
+              call mpi_bcast(i2set(0),nodes,mpi_integer,king,
+     &         CG_COMM,ierr)
+              iset=i2set(me)
 
            endif
 

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index b35a910..aaefbc5 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,33 +1,33 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 128
+C 3 2 132
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 128'
-      write(iout,*)'compiled Wed Dec 10 13:14:48 2014'
-      write(iout,*)'compiled by adam@mmka'
+      write(iout,*)'Version 3.2 build 132'
+      write(iout,*)'compiled Mon Jan  5 06:40:38 2015'
+      write(iout,*)'compiled by adam@piasek4'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 3.2.0-72-generic '
+      write(iout,*)'OS release: 3.2.0-70-generic '
       write(iout,*)'OS version:',
-     & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
+     & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
       write(iout,*)'flags:'
+      write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7'
       write(iout,*)'FC= gfortran'
-      write(iout,*)'FFLAGS = -c ${OPT} -I.'
-      write(iout,*)'FFLAGS1 = -c ${OPT1} -I.'
-      write(iout,*)'CC = cc'
-      write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
-      write(iout,*)'OPT =  -O -fbounds-check -g'
-      write(iout,*)'OPT1 = -g '
-      write(iout,*)'LIBS = -Lxdrf -lxdrf'
+      write(iout,*)'OPT =  -O'
+      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include'
+      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...'
       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 -DAMD64 -DUNRE...'
-      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfortran...'
-      write(iout,*)'4P: CPPFLAGS = -DLINUX -DAMD64 -DUNRES -DISNAN \\'
-      write(iout,*)'   -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA ...'
-      write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfortran_...'
-      write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DAMD64 -DU...'
+      write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...'
+      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...'
+      write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...'
+      write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...'
+      write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...'
       write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...'
       write(iout,*)'++++ End of compile info ++++'
       return

diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f
deleted file mode 100644 (file)
index 0672985..0000000
--- a/source/wham/src-M/cinfo.f
+++ /dev/null
@@ -1,63 +0,0 @@
-C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 700
-      subroutine cinfo
-      include 'COMMON.IOUNITS'
-      write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 700'
-      write(iout,*)'compiled Tue Oct 30 05:53:04 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,*)'BIN = ../../../bin'
-      write(iout,*)'CC = cc'
-      write(iout,*)'FC = ifort'
-      write(iout,*)'OPT = -g -CB'
-      write(iout,*)'FFLAGS = -c ${OPT} -I. -I./include_unres -I$(IN...'
-      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
-      write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...'
-      write(iout,*)'objects = \\'
-      write(iout,*)'   wham_multparm.o \\'
-      write(iout,*)'   bxread.o \\'
-      write(iout,*)'   xread.o \\'
-      write(iout,*)'   cxread.o \\'
-      write(iout,*)'   enecalc1.o \\'
-      write(iout,*)'   energy_p_new.o \\'
-      write(iout,*)'   gnmr1.o \\'
-      write(iout,*)'   initialize_p.o \\'
-      write(iout,*)'   molread_zs.o \\'
-      write(iout,*)'   openunits.o \\'
-      write(iout,*)'   readrtns.o \\'
-      write(iout,*)'   read_dist_constr.o \\'
-      write(iout,*)'   arcos.o \\'
-      write(iout,*)'   cartder.o \\'
-      write(iout,*)'   cartprint.o \\'
-      write(iout,*)'   chainbuild.o \\'
-      write(iout,*)'   geomout.o \\'
-      write(iout,*)'   icant.o \\'
-      write(iout,*)'   intcor.o \\'
-      write(iout,*)'   int_from_cart.o \\'
-      write(iout,*)'   make_ensemble1.o \\'
-      write(iout,*)'   matmult.o \\'
-      write(iout,*)'   misc.o \\'
-      write(iout,*)'   mygetenv.o \\'
-      write(iout,*)'   parmread.o \\'
-      write(iout,*)'   pinorm.o \\'
-      write(iout,*)'   printmat.o \\'
-      write(iout,*)'   proc_proc.o \\'
-      write(iout,*)'   rescode.o \\'
-      write(iout,*)'   setup_var.o \\'
-      write(iout,*)'   slices.o \\'
-      write(iout,*)'   store_parm.o \\'
-      write(iout,*)'   timing.o \\'
-      write(iout,*)'   wham_calc1.o'
-      write(iout,*)'objects_compar = \\'
-      write(iout,*)'        readrtns_compar.o \\'
-      write(iout,*)'        readpdb.o permut.o fitsq.o contact.o \\'
-      write(iout,*)'        elecont.o contfunc.o cont_frag.o conf_c...'
-      write(iout,*)'++++ End of compile info ++++'
-      return
-      end