biology/tinker: 6.2.6 -> 7.0.1
PR: 196376 Submitted by: Nikola Kolev <koue@chaosophia.net>
This commit is contained in:
Kurt Jaeger
parent
cef8f1f082
commit
b1d45090b4
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=376238
@ -2,8 +2,7 @@
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# $FreeBSD$
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# $FreeBSD$
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PORTNAME= tinker
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PORTNAME= tinker
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PORTVERSION= 6.2.6
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PORTVERSION= 7.0.1
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PORTREVISION= 6
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CATEGORIES= biology
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CATEGORIES= biology
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MASTER_SITES= http://dasher.wustl.edu/tinker/downloads/
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MASTER_SITES= http://dasher.wustl.edu/tinker/downloads/
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@ -27,9 +26,11 @@ INSTALL_WRKSRC= ${WRKSRC}/source
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USES= fortran
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USES= fortran
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MAKE_ENV= HAVE_G2C=yes
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MAKE_ENV= HAVE_G2C=yes
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MAKEFILE= ${WRKSRC}/make/Makefile
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MAKEFILE= ${WRKSRC}/make/Makefile
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ALL_TARGET= all listing
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ALL_TARGET= all
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INSTALL_TARGET= rename
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INSTALL_TARGET= rename
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MAKE_JOBS_UNSAFE=yes
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SUB_FILES= pkg-message
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SUB_FILES= pkg-message
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.include <bsd.port.options.mk>
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.include <bsd.port.options.mk>
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@ -49,10 +50,9 @@ pre-build:
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post-install:
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post-install:
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${MKDIR} ${STAGEDIR}${DATADIR}
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${MKDIR} ${STAGEDIR}${DATADIR}
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(cd ${INSTALL_WRKSRC} && ${INSTALL_DATA} tinker.txt ${STAGEDIR}${DATADIR})
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${MKDIR} ${STAGEDIR}${DATADIR}/bench
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${MKDIR} ${STAGEDIR}${DATADIR}/bench
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(cd ${WRKSRC}/bench && ${INSTALL_DATA} \
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(cd ${WRKSRC}/bench && ${INSTALL_DATA} \
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0README *.dyn0 *.log *.key *.run *.xyz results* \
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0README *.log *.key *.run *.xyz results* \
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${STAGEDIR}${DATADIR}/bench)
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${STAGEDIR}${DATADIR}/bench)
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${MKDIR} ${STAGEDIR}${DATADIR}/params
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${MKDIR} ${STAGEDIR}${DATADIR}/params
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(cd ${WRKSRC}/params && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/params)
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(cd ${WRKSRC}/params && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/params)
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@ -1,2 +1,2 @@
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SHA256 (tinker-6.2.6.tar.gz) = a6eb5cb31b7e93a1f2d323ca73e45f16291763a3e0faa3615a3219e6f9814277
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SHA256 (tinker-7.0.1.tar.gz) = 5c68c097e2843a497224ee58833fb0a816a99529426be612f4dcc5eebd797b1c
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SIZE (tinker-6.2.6.tar.gz) = 20181780
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SIZE (tinker-7.0.1.tar.gz) = 28384106
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@ -1,7 +1,5 @@
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--- bench/bench4.run.orig Tue Jul 24 14:02:20 2001
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--- bench/bench4.run.orig 2014-12-16 05:17:53.000000000 +0200
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+++ bench/bench4.run Wed Sep 5 14:02:17 2001
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+++ bench/bench4.run 2014-12-28 18:56:02.000000000 +0200
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@@ -1,3 +1,3 @@
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@@ -1 +1 @@
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cp bench4.dyn0 bench4.dyn
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-time ../bin/dynamic bench4 1000 1.0 10.0 2 298.0
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-time ../bin/dynamic bench4 1000 1.0 10.0 2 298.0
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+time dynamic bench4 1000 1.0 10.0 2 298.0
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+time dynamic bench4 1000 1.0 10.0 2 298.0
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rm bench4.dyn
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@ -1,7 +1,5 @@
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--- bench/bench5.run.orig 2010-08-25 00:58:15.000000000 +0400
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--- bench/bench5.run.orig 2014-12-16 05:17:53.000000000 +0200
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+++ bench/bench5.run 2011-01-26 23:35:18.000000000 +0300
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+++ bench/bench5.run 2014-12-28 18:58:45.000000000 +0200
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@@ -1,3 +1,3 @@
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@@ -1 +1 @@
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cp bench5.dyn0 bench5.dyn
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-time ../bin/dynamic bench5 1000 1.0 10.0 2 298.0
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-time ../bin/dynamic bench5 1000 1.0 10.0 2 298.0
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+time dynamic bench5 1000 1.0 10.0 2 298.0
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+time dynamic bench5 1000 1.0 10.0 2 298.0
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rm bench5.dyn
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@ -1,10 +1,10 @@
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--- make/Makefile.orig 2013-07-14 11:23:53.000000000 +0900
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--- make/Makefile.orig 2014-12-16 05:18:02.000000000 +0200
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+++ make/Makefile 2014-03-14 16:59:17.000000000 +0900
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+++ make/Makefile 2014-12-30 10:29:50.000000000 +0200
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@@ -30,9 +30,9 @@
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@@ -33,9 +33,9 @@
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## BINDIR Hard Copies of TINKER Executables
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## LINKDIR Linked Copies of TINKER Executables
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## LINKDIR Linked Copies of TINKER Executables
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##
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-TINKERDIR = /Users/ponder/tinker
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-TINKERDIR = $(HOME)/tinker
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-BINDIR = $(TINKERDIR)/bin
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-BINDIR = $(TINKERDIR)/bin
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-LINKDIR = /usr/local/bin
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-LINKDIR = /usr/local/bin
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+TINKERDIR = ${WRKDIR}
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+TINKERDIR = ${WRKDIR}
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@ -13,68 +13,83 @@
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####################################################################
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####################################################################
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## Known Machine Types; Uncomment One of the Following Sections ##
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## Known Machine Types; Uncomment One of the Following Sections ##
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@@ -40,6 +40,20 @@
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@@ -46,26 +46,26 @@ LINKDIR = /usr/local/bin
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####################################################################
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## CPU Type: Intel x86 Compatible
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## Compiler: GNU gfortran
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##
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-#F77 = gfortran
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+## Machine: IntelPC / FreeBSD
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-#LIBS =
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+## CPU Type: Intel, AMD, Cyrix
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-#F77FLAGS = -c
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+## Oper Sys: FreeBSD 4.2
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-#OPTFLAGS = -O3 -ffast-math
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+## Compiler: f77 , aka g77
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-#LIBFLAGS = -crusv
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+##
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-#RANLIB = ranlib -c
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+
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-#LINKFLAGS = $(OPTFLAGS) -static-libgcc
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+F77 = ${FC}
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+F77 = ${FC}
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+LIBS =
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+LIBS =
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+F77FLAGS = -c ${FFLAGS}
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+F77FLAGS = -c ${FFLAGS}
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+LINKFLAGS = ${LDFLAGS}
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+OPTFLAGS =
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+OPTFLAGS =
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+LIBFLAGS = -rcuv
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+LIBFLAGS = -rcuv
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+
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+RANLIB = ranlib
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+##
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+LINKFLAGS = ${LDFLAGS}
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## Machine: Generic Linux
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## Machine: Generic Linux or Macintosh
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## CPU Type: Intel x86 Compatible
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## CPU Type: Intel x86 Compatible
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## Oper Sys: Fedora Core
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## Compiler: GNU gfortran
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@@ -104,12 +118,12 @@
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## Parallel: OpenMP
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## Parallel: OpenMP
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##
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-F77 = /opt/intel/bin/ifort
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-F77 = gfortran
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-LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_omp -lfftw3
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-LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_threads -lfftw3
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-F77FLAGS = -c -axSSSE3 -assume cc_omp
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-F77FLAGS = -c
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-OPTFLAGS = -O3 -no-ipo -no-prec-div -openmp
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-OPTFLAGS = -O3 -ffast-math -fopenmp
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-LIBFLAGS = -crusv
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-LIBFLAGS = -crusv
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-LINKFLAGS = $(OPTFLAGS) -static-intel -mmacosx-version-min=10.4
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-RANLIB = ranlib -c
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+#F77 = /opt/intel/bin/ifort
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-LINKFLAGS = $(OPTFLAGS) -static-libgcc
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+#LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_omp -lfftw3
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+#F77 = gfortran
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+#F77FLAGS = -c -axSSSE3 -assume cc_omp
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+#LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_threads -lfftw3
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+#OPTFLAGS = -O3 -no-ipo -no-prec-div -openmp
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+#F77FLAGS = -c
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+#OPTFLAGS = -O3 -ffast-math -fopenmp
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+#LIBFLAGS = -crusv
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+#LIBFLAGS = -crusv
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+#LINKFLAGS = $(OPTFLAGS) -static-intel -mmacosx-version-min=10.4
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+#RANLIB = ranlib -c
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+#LINKFLAGS = $(OPTFLAGS) -static-libgcc
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## Machine: Generic Linux
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## CPU Type: Intel x86 Compatible (also AMD)
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@@ -106,7 +106,7 @@ LINKFLAGS = $(OPTFLAGS) -static-libgcc
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#LIBFLAGS = -crusv
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#RANLIB = ranlib -c
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#LINKFLAGS = $(OPTFLAGS) -static-intel -mmacosx-version-min=10.6 \
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- -Wl,-stack_size,0x10000000
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+# -Wl,-stack_size,0x10000000
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##
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## Machine: Macintosh
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## Machine: Macintosh
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@@ -597,14 +611,13 @@
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## CPU Type: Intel Xeon
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@@ -710,93 +710,88 @@ EXEFILES = alchemy.x \
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xyzpdb.x \
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xyzpdb.x \
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xyzsybyl.x
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xyzsybyl.x
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-%.o: %.f
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-%.o: %.f
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- ${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@
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- ${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@
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+.SUFFIXES: .x
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-
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-%.o: %.c
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-%.o: %.c
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- ${CC} ${CFLAGS} ${INCLUDEDIR} ${OPTFLAGS} $<
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- ${CC} ${CFLAGS} ${INCLUDEDIR} ${OPTFLAGS} $<
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+.f.o:
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+.SUFFIXES: .x
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+ ${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@
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-%.x: %.o libtinker.a
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-%.x: %.o libtinker.a
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- ${F77} ${LINKFLAGS} -o $@ $^ ${LIBS}; strip $@
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- ${F77} ${LINKFLAGS} -o $@ $^ ${LIBS}; strip $@
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+.f.o:
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+ ${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@
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-all:
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- ${EXEFILES}
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+.o.x: libtinker.a
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+.o.x: libtinker.a
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+ ${F77} ${LINKFLAGS} -o $@ $< libtinker.a ${LIBS}
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+ ${F77} ${LINKFLAGS} -o $@ $< libtinker.a ${LIBS}
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all: ${EXEFILES}
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-install:
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- rename
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+all: ${EXEFILES}
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@@ -612,74 +625,74 @@
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clean:
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rm -f *.o *.a *.x
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rm -f *.o *.mod *.a *.x
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listing:
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listing:
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- cat *.i *.f *.c > tinker.txt
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- cat *.i *.f *.c > tinker.txt
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@ -211,7 +226,7 @@
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rm -f $(LINKDIR)/anneal
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rm -f $(LINKDIR)/anneal
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rm -f $(LINKDIR)/archive
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rm -f $(LINKDIR)/archive
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rm -f $(LINKDIR)/bar
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rm -f $(LINKDIR)/bar
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@@ -742,7 +755,7 @@
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@@ -859,7 +854,7 @@ remove_links:
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create_links:
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create_links:
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ln -s $(BINDIR)/alchemy $(LINKDIR)/alchemy
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ln -s $(BINDIR)/alchemy $(LINKDIR)/alchemy
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@ -162,8 +162,10 @@ bin/xyzsybyl
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.pdb
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.pdb
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.seq
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.seq
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambinx.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin2.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambinx.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin2.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin3.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin3.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.int
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.int
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.xyz
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@ -398,6 +400,8 @@ bin/xyzsybyl
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4f.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4f.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4p.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4p.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4p.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4p.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4pbox.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4pbox.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip5p.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip5p.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip5p.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip5p.xyz
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/trpcage.key
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%%PORTEXAMPLES%%%%EXAMPLESDIR%%/trpcage.key
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@ -451,14 +455,13 @@ bin/xyzsybyl
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%%DATADIR%%/bench/bench2.run
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%%DATADIR%%/bench/bench2.run
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%%DATADIR%%/bench/bench2.xyz
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%%DATADIR%%/bench/bench2.xyz
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%%DATADIR%%/bench/bench3.key
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%%DATADIR%%/bench/bench3.key
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%%DATADIR%%/bench/bench3.log
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%%DATADIR%%/bench/bench3.run
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%%DATADIR%%/bench/bench3.run
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%%DATADIR%%/bench/bench3.xyz
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%%DATADIR%%/bench/bench3.xyz
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%%DATADIR%%/bench/bench4.dyn0
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%%DATADIR%%/bench/bench4.key
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%%DATADIR%%/bench/bench4.key
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%%DATADIR%%/bench/bench4.log
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%%DATADIR%%/bench/bench4.log
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%%DATADIR%%/bench/bench4.run
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%%DATADIR%%/bench/bench4.run
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%%DATADIR%%/bench/bench4.xyz
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%%DATADIR%%/bench/bench4.xyz
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%%DATADIR%%/bench/bench5.dyn0
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%%DATADIR%%/bench/bench5.key
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%%DATADIR%%/bench/bench5.key
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%%DATADIR%%/bench/bench5.log
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%%DATADIR%%/bench/bench5.log
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%%DATADIR%%/bench/bench5.run
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%%DATADIR%%/bench/bench5.run
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@ -471,6 +474,14 @@ bin/xyzsybyl
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%%DATADIR%%/bench/bench7.log
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%%DATADIR%%/bench/bench7.log
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%%DATADIR%%/bench/bench7.run
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%%DATADIR%%/bench/bench7.run
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%%DATADIR%%/bench/bench7.xyz
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%%DATADIR%%/bench/bench7.xyz
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%%DATADIR%%/bench/bench8.key
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%%DATADIR%%/bench/bench8.log
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%%DATADIR%%/bench/bench8.run
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%%DATADIR%%/bench/bench8.xyz
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%%DATADIR%%/bench/bench9.key
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%%DATADIR%%/bench/bench9.log
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%%DATADIR%%/bench/bench9.run
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%%DATADIR%%/bench/bench9.xyz
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%%DATADIR%%/bench/results-2.3
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%%DATADIR%%/bench/results-2.3
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%%DATADIR%%/bench/results-2.4
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%%DATADIR%%/bench/results-2.4
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||||||
%%DATADIR%%/bench/results-2.9
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%%DATADIR%%/bench/results-2.9
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@ -489,6 +500,8 @@ bin/xyzsybyl
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|||||||
%%DATADIR%%/bench/results-5.1
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%%DATADIR%%/bench/results-5.1
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||||||
%%DATADIR%%/bench/results-6.0
|
%%DATADIR%%/bench/results-6.0
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%%DATADIR%%/bench/results-6.2
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%%DATADIR%%/bench/results-6.2
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|
%%DATADIR%%/bench/results-6.3
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|
%%DATADIR%%/bench/results-7.0
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%%DATADIR%%/params/0README
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%%DATADIR%%/params/0README
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%%DATADIR%%/params/amber94.prm
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%%DATADIR%%/params/amber94.prm
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%%DATADIR%%/params/amber96.prm
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%%DATADIR%%/params/amber96.prm
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@ -516,7 +529,8 @@ bin/xyzsybyl
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%%DATADIR%%/params/smoothaa.prm
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%%DATADIR%%/params/smoothaa.prm
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%%DATADIR%%/params/smoothua.prm
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%%DATADIR%%/params/smoothua.prm
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%%DATADIR%%/params/tiny.prm
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%%DATADIR%%/params/tiny.prm
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%%DATADIR%%/params/water.prm
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%%DATADIR%%/params/water03.prm
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%%DATADIR%%/params/water14.prm
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%%DATADIR%%/test/0README
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%%DATADIR%%/test/0README
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%%DATADIR%%/test/anion.dat
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%%DATADIR%%/test/anion.dat
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%%DATADIR%%/test/anion.dyn0
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%%DATADIR%%/test/anion.dyn0
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@ -593,6 +607,11 @@ bin/xyzsybyl
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%%DATADIR%%/test/ifabp.log
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%%DATADIR%%/test/ifabp.log
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%%DATADIR%%/test/ifabp.run
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%%DATADIR%%/test/ifabp.run
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%%DATADIR%%/test/ifabp.xyz
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%%DATADIR%%/test/ifabp.xyz
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%%DATADIR%%/test/nitrogen.arc
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%%DATADIR%%/test/nitrogen.key
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%%DATADIR%%/test/nitrogen.log
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%%DATADIR%%/test/nitrogen.run
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%%DATADIR%%/test/nitrogen.xyz
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%%DATADIR%%/test/salt.cell
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%%DATADIR%%/test/salt.cell
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%%DATADIR%%/test/salt.key
|
%%DATADIR%%/test/salt.key
|
||||||
%%DATADIR%%/test/salt.log
|
%%DATADIR%%/test/salt.log
|
||||||
@ -606,4 +625,3 @@ bin/xyzsybyl
|
|||||||
%%DATADIR%%/test/water.pot
|
%%DATADIR%%/test/water.pot
|
||||||
%%DATADIR%%/test/water.run
|
%%DATADIR%%/test/water.run
|
||||||
%%DATADIR%%/test/water.xyz
|
%%DATADIR%%/test/water.xyz
|
||||||
%%DATADIR%%/tinker.txt
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user