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|
--- make/Makefile.orig 2020-07-27 02:52:19 UTC
+++ make/Makefile
@@ -87,9 +87,9 @@ APBS_LIBS = -lapbsmainroutines -lapbs -lmaloc -lapbsbl
F77 = gfortran
F77FLAGS = -c
#OPTFLAGS = -Ofast -march=native -fopenmp
-OPTFLAGS = -Ofast -mssse3 -fopenmp
+OPTFLAGS = -Ofast $(PORT_SIMD_FLAGS) -fopenmp
#OPTFLAGS = -Og -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized
-LIBDIR = -L. -L$(TINKER_LIBDIR)/macos
+#LIBDIR = -L. -L$(TINKER_LIBDIR)/macos
LIBS =
LIBFLAGS = -crusv
RANLIB = ranlib -c
@@ -813,132 +813,132 @@ listing:
cat *.f *.c > tinker.txt
rename_bin:
- mv alchemy.x $(BINDIR)/alchemy
- mv analyze.x $(BINDIR)/analyze
- mv anneal.x $(BINDIR)/anneal
- mv archive.x $(BINDIR)/archive
- mv bar.x $(BINDIR)/bar
- mv correlate.x $(BINDIR)/correlate
- mv crystal.x $(BINDIR)/crystal
- mv diffuse.x $(BINDIR)/diffuse
- mv distgeom.x $(BINDIR)/distgeom
- mv document.x $(BINDIR)/document
- mv dynamic.x $(BINDIR)/dynamic
- mv gda.x $(BINDIR)/gda
- mv intedit.x $(BINDIR)/intedit
- mv intxyz.x $(BINDIR)/intxyz
- mv minimize.x $(BINDIR)/minimize
- mv minirot.x $(BINDIR)/minirot
- mv minrigid.x $(BINDIR)/minrigid
- mv mol2xyz.x $(BINDIR)/mol2xyz
- mv molxyz.x $(BINDIR)/molxyz
- mv monte.x $(BINDIR)/monte
- mv newton.x $(BINDIR)/newton
- mv newtrot.x $(BINDIR)/newtrot
- mv nucleic.x $(BINDIR)/nucleic
- mv optimize.x $(BINDIR)/optimize
- mv optirot.x $(BINDIR)/optirot
- mv optrigid.x $(BINDIR)/optrigid
- mv path.x $(BINDIR)/path
- mv pdbxyz.x $(BINDIR)/pdbxyz
- mv polarize.x $(BINDIR)/polarize
- mv poledit.x $(BINDIR)/poledit
- mv potential.x $(BINDIR)/potential
- mv prmedit.x $(BINDIR)/prmedit
- mv protein.x $(BINDIR)/protein
- mv pss.x $(BINDIR)/pss
- mv pssrigid.x $(BINDIR)/pssrigid
- mv pssrot.x $(BINDIR)/pssrot
- mv radial.x $(BINDIR)/radial
- mv saddle.x $(BINDIR)/saddle
- mv scan.x $(BINDIR)/scan
- mv sniffer.x $(BINDIR)/sniffer
- mv spacefill.x $(BINDIR)/spacefill
- mv spectrum.x $(BINDIR)/spectrum
- mv superpose.x $(BINDIR)/superpose
- mv testgrad.x $(BINDIR)/testgrad
- mv testhess.x $(BINDIR)/testhess
- mv testpair.x $(BINDIR)/testpair
- mv testpol.x $(BINDIR)/testpol
- mv testrot.x $(BINDIR)/testrot
- mv testvir.x $(BINDIR)/testvir
- mv timer.x $(BINDIR)/timer
- mv timerot.x $(BINDIR)/timerot
- mv torsfit.x $(BINDIR)/torsfit
- mv valence.x $(BINDIR)/valence
- mv vibbig.x $(BINDIR)/vibbig
- mv vibrate.x $(BINDIR)/vibrate
- mv vibrot.x $(BINDIR)/vibrot
- mv xtalfit.x $(BINDIR)/xtalfit
- mv xtalmin.x $(BINDIR)/xtalmin
- mv xyzedit.x $(BINDIR)/xyzedit
- mv xyzint.x $(BINDIR)/xyzint
- mv xyzmol2.x $(BINDIR)/xyzmol2
- mv xyzpdb.x $(BINDIR)/xyzpdb
+ ${BSD_INSTALL_PROGRAM} alchemy.x $(BINDIR)/alchemy
+ ${BSD_INSTALL_PROGRAM} analyze.x $(BINDIR)/analyze
+ ${BSD_INSTALL_PROGRAM} anneal.x $(BINDIR)/anneal
+ ${BSD_INSTALL_PROGRAM} archive.x $(BINDIR)/archive
+ ${BSD_INSTALL_PROGRAM} bar.x $(BINDIR)/bar
+ ${BSD_INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate
+ ${BSD_INSTALL_PROGRAM} crystal.x $(BINDIR)/crystal
+ ${BSD_INSTALL_PROGRAM} diffuse.x $(BINDIR)/diffuse
+ ${BSD_INSTALL_PROGRAM} distgeom.x $(BINDIR)/distgeom
+ ${BSD_INSTALL_PROGRAM} document.x $(BINDIR)/document
+ ${BSD_INSTALL_PROGRAM} dynamic.x $(BINDIR)/dynamic
+ ${BSD_INSTALL_PROGRAM} gda.x $(BINDIR)/gda
+ ${BSD_INSTALL_PROGRAM} intedit.x $(BINDIR)/intedit
+ ${BSD_INSTALL_PROGRAM} intxyz.x $(BINDIR)/intxyz
+ ${BSD_INSTALL_PROGRAM} minimize.x $(BINDIR)/minimize
+ ${BSD_INSTALL_PROGRAM} minirot.x $(BINDIR)/minirot
+ ${BSD_INSTALL_PROGRAM} minrigid.x $(BINDIR)/minrigid
+ ${BSD_INSTALL_PROGRAM} mol2xyz.x $(BINDIR)/mol2xyz
+ ${BSD_INSTALL_PROGRAM} molxyz.x $(BINDIR)/molxyz
+ ${BSD_INSTALL_PROGRAM} monte.x $(BINDIR)/monte
+ ${BSD_INSTALL_PROGRAM} newton.x $(BINDIR)/newton
+ ${BSD_INSTALL_PROGRAM} newtrot.x $(BINDIR)/newtrot
+ ${BSD_INSTALL_PROGRAM} nucleic.x $(BINDIR)/nucleic
+ ${BSD_INSTALL_PROGRAM} optimize.x $(BINDIR)/optimize
+ ${BSD_INSTALL_PROGRAM} optirot.x $(BINDIR)/optirot
+ ${BSD_INSTALL_PROGRAM} optrigid.x $(BINDIR)/optrigid
+ ${BSD_INSTALL_PROGRAM} path.x $(BINDIR)/path
+ ${BSD_INSTALL_PROGRAM} pdbxyz.x $(BINDIR)/pdbxyz
+ ${BSD_INSTALL_PROGRAM} polarize.x $(BINDIR)/polarize
+ ${BSD_INSTALL_PROGRAM} poledit.x $(BINDIR)/poledit
+ ${BSD_INSTALL_PROGRAM} potential.x $(BINDIR)/potential
+ ${BSD_INSTALL_PROGRAM} prmedit.x $(BINDIR)/prmedit
+ ${BSD_INSTALL_PROGRAM} protein.x $(BINDIR)/protein
+ ${BSD_INSTALL_PROGRAM} pss.x $(BINDIR)/pss
+ ${BSD_INSTALL_PROGRAM} pssrigid.x $(BINDIR)/pssrigid
+ ${BSD_INSTALL_PROGRAM} pssrot.x $(BINDIR)/pssrot
+ ${BSD_INSTALL_PROGRAM} radial.x $(BINDIR)/radial
+ ${BSD_INSTALL_PROGRAM} saddle.x $(BINDIR)/saddle
+ ${BSD_INSTALL_PROGRAM} scan.x $(BINDIR)/scan
+ ${BSD_INSTALL_PROGRAM} sniffer.x $(BINDIR)/sniffer
+ ${BSD_INSTALL_PROGRAM} spacefill.x $(BINDIR)/spacefill
+ ${BSD_INSTALL_PROGRAM} spectrum.x $(BINDIR)/spectrum
+ ${BSD_INSTALL_PROGRAM} superpose.x $(BINDIR)/superpose
+ ${BSD_INSTALL_PROGRAM} testgrad.x $(BINDIR)/testgrad
+ ${BSD_INSTALL_PROGRAM} testhess.x $(BINDIR)/testhess
+ ${BSD_INSTALL_PROGRAM} testpair.x $(BINDIR)/testpair
+ ${BSD_INSTALL_PROGRAM} testpol.x $(BINDIR)/testpol
+ ${BSD_INSTALL_PROGRAM} testrot.x $(BINDIR)/testrot
+ ${BSD_INSTALL_PROGRAM} testvir.x $(BINDIR)/testvir
+ ${BSD_INSTALL_PROGRAM} timer.x $(BINDIR)/timer
+ ${BSD_INSTALL_PROGRAM} timerot.x $(BINDIR)/timerot
+ ${BSD_INSTALL_PROGRAM} torsfit.x $(BINDIR)/torsfit
+ ${BSD_INSTALL_PROGRAM} valence.x $(BINDIR)/valence
+ ${BSD_INSTALL_PROGRAM} vibbig.x $(BINDIR)/vibbig
+ ${BSD_INSTALL_PROGRAM} vibrate.x $(BINDIR)/vibrate
+ ${BSD_INSTALL_PROGRAM} vibrot.x $(BINDIR)/vibrot
+ ${BSD_INSTALL_PROGRAM} xtalfit.x $(BINDIR)/xtalfit
+ ${BSD_INSTALL_PROGRAM} xtalmin.x $(BINDIR)/xtalmin
+ ${BSD_INSTALL_PROGRAM} xyzedit.x $(BINDIR)/xyzedit
+ ${BSD_INSTALL_PROGRAM} xyzint.x $(BINDIR)/xyzint
+ ${BSD_INSTALL_PROGRAM} xyzmol2.x $(BINDIR)/xyzmol2
+ ${BSD_INSTALL_PROGRAM} xyzpdb.x $(BINDIR)/xyzpdb
rename_exe:
- mv alchemy.x $(BINDIR)/alchemy.exe
- mv analyze.x $(BINDIR)/analyze.exe
- mv anneal.x $(BINDIR)/anneal.exe
- mv archive.x $(BINDIR)/archive.exe
- mv bar.x $(BINDIR)/bar.exe
- mv correlate.x $(BINDIR)/correlate.exe
- mv crystal.x $(BINDIR)/crystal.exe
- mv diffuse.x $(BINDIR)/diffuse.exe
- mv distgeom.x $(BINDIR)/distgeom.exe
- mv document.x $(BINDIR)/document.exe
- mv dynamic.x $(BINDIR)/dynamic.exe
- mv gda.x $(BINDIR)/gda.exe
- mv intedit.x $(BINDIR)/intedit.exe
- mv intxyz.x $(BINDIR)/intxyz.exe
- mv minimize.x $(BINDIR)/minimize.exe
- mv minirot.x $(BINDIR)/minirot.exe
- mv minrigid.x $(BINDIR)/minrigid.exe
- mv mol2xyz.x $(BINDIR)/mol2xyz.exe
- mv molxyz.x $(BINDIR)/molxyz.exe
- mv monte.x $(BINDIR)/monte.exe
- mv newton.x $(BINDIR)/newton.exe
- mv newtrot.x $(BINDIR)/newtrot.exe
- mv nucleic.x $(BINDIR)/nucleic.exe
- mv optimize.x $(BINDIR)/optimize.exe
- mv optirot.x $(BINDIR)/optirot.exe
- mv optrigid.x $(BINDIR)/optrigid.exe
- mv path.x $(BINDIR)/path.exe
- mv pdbxyz.x $(BINDIR)/pdbxyz.exe
- mv polarize.x $(BINDIR)/polarize.exe
- mv poledit.x $(BINDIR)/poledit.exe
- mv potential.x $(BINDIR)/potential.exe
- mv prmedit.x $(BINDIR)/prmedit.exe
- mv protein.x $(BINDIR)/protein.exe
- mv pss.x $(BINDIR)/pss.exe
- mv pssrigid.x $(BINDIR)/pssrigid.exe
- mv pssrot.x $(BINDIR)/pssrot.exe
- mv radial.x $(BINDIR)/radial.exe
- mv saddle.x $(BINDIR)/saddle.exe
- mv scan.x $(BINDIR)/scan.exe
- mv sniffer.x $(BINDIR)/sniffer.exe
- mv spacefill.x $(BINDIR)/spacefill.exe
- mv spectrum.x $(BINDIR)/spectrum.exe
- mv superpose.x $(BINDIR)/superpose.exe
- mv testgrad.x $(BINDIR)/testgrad.exe
- mv testhess.x $(BINDIR)/testhess.exe
- mv testpair.x $(BINDIR)/testpair.exe
- mv testpol.x $(BINDIR)/testpol.exe
- mv testrot.x $(BINDIR)/testrot.exe
- mv testvir.x $(BINDIR)/testvir.exe
- mv timer.x $(BINDIR)/timer.exe
- mv timerot.x $(BINDIR)/timerot.exe
- mv torsfit.x $(BINDIR)/torsfit.exe
- mv valence.x $(BINDIR)/valence.exe
- mv vibbig.x $(BINDIR)/vibbig.exe
- mv vibrate.x $(BINDIR)/vibrate.exe
- mv vibrot.x $(BINDIR)/vibrot.exe
- mv xtalfit.x $(BINDIR)/xtalfit.exe
- mv xtalmin.x $(BINDIR)/xtalmin.exe
- mv xyzedit.x $(BINDIR)/xyzedit.exe
- mv xyzint.x $(BINDIR)/xyzint.exe
- mv xyzmol2.x $(BINDIR)/xyzmol2.exe
- mv xyzpdb.x $(BINDIR)/xyzpdb.exe
+ ${BSD_INSTALL_PROGRAM} alchemy.x $(BINDIR)/alchemy.exe
+ ${BSD_INSTALL_PROGRAM} analyze.x $(BINDIR)/analyze.exe
+ ${BSD_INSTALL_PROGRAM} anneal.x $(BINDIR)/anneal.exe
+ ${BSD_INSTALL_PROGRAM} archive.x $(BINDIR)/archive.exe
+ ${BSD_INSTALL_PROGRAM} bar.x $(BINDIR)/bar.exe
+ ${BSD_INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate.exe
+ ${BSD_INSTALL_PROGRAM} crystal.x $(BINDIR)/crystal.exe
+ ${BSD_INSTALL_PROGRAM} diffuse.x $(BINDIR)/diffuse.exe
+ ${BSD_INSTALL_PROGRAM} distgeom.x $(BINDIR)/distgeom.exe
+ ${BSD_INSTALL_PROGRAM} document.x $(BINDIR)/document.exe
+ ${BSD_INSTALL_PROGRAM} dynamic.x $(BINDIR)/dynamic.exe
+ ${BSD_INSTALL_PROGRAM} gda.x $(BINDIR)/gda.exe
+ ${BSD_INSTALL_PROGRAM} intedit.x $(BINDIR)/intedit.exe
+ ${BSD_INSTALL_PROGRAM} intxyz.x $(BINDIR)/intxyz.exe
+ ${BSD_INSTALL_PROGRAM} minimize.x $(BINDIR)/minimize.exe
+ ${BSD_INSTALL_PROGRAM} minirot.x $(BINDIR)/minirot.exe
+ ${BSD_INSTALL_PROGRAM} minrigid.x $(BINDIR)/minrigid.exe
+ ${BSD_INSTALL_PROGRAM} mol2xyz.x $(BINDIR)/mol2xyz.exe
+ ${BSD_INSTALL_PROGRAM} molxyz.x $(BINDIR)/molxyz.exe
+ ${BSD_INSTALL_PROGRAM} monte.x $(BINDIR)/monte.exe
+ ${BSD_INSTALL_PROGRAM} newton.x $(BINDIR)/newton.exe
+ ${BSD_INSTALL_PROGRAM} newtrot.x $(BINDIR)/newtrot.exe
+ ${BSD_INSTALL_PROGRAM} nucleic.x $(BINDIR)/nucleic.exe
+ ${BSD_INSTALL_PROGRAM} optimize.x $(BINDIR)/optimize.exe
+ ${BSD_INSTALL_PROGRAM} optirot.x $(BINDIR)/optirot.exe
+ ${BSD_INSTALL_PROGRAM} optrigid.x $(BINDIR)/optrigid.exe
+ ${BSD_INSTALL_PROGRAM} path.x $(BINDIR)/path.exe
+ ${BSD_INSTALL_PROGRAM} pdbxyz.x $(BINDIR)/pdbxyz.exe
+ ${BSD_INSTALL_PROGRAM} polarize.x $(BINDIR)/polarize.exe
+ ${BSD_INSTALL_PROGRAM} poledit.x $(BINDIR)/poledit.exe
+ ${BSD_INSTALL_PROGRAM} potential.x $(BINDIR)/potential.exe
+ ${BSD_INSTALL_PROGRAM} prmedit.x $(BINDIR)/prmedit.exe
+ ${BSD_INSTALL_PROGRAM} protein.x $(BINDIR)/protein.exe
+ ${BSD_INSTALL_PROGRAM} pss.x $(BINDIR)/pss.exe
+ ${BSD_INSTALL_PROGRAM} pssrigid.x $(BINDIR)/pssrigid.exe
+ ${BSD_INSTALL_PROGRAM} pssrot.x $(BINDIR)/pssrot.exe
+ ${BSD_INSTALL_PROGRAM} radial.x $(BINDIR)/radial.exe
+ ${BSD_INSTALL_PROGRAM} saddle.x $(BINDIR)/saddle.exe
+ ${BSD_INSTALL_PROGRAM} scan.x $(BINDIR)/scan.exe
+ ${BSD_INSTALL_PROGRAM} sniffer.x $(BINDIR)/sniffer.exe
+ ${BSD_INSTALL_PROGRAM} spacefill.x $(BINDIR)/spacefill.exe
+ ${BSD_INSTALL_PROGRAM} spectrum.x $(BINDIR)/spectrum.exe
+ ${BSD_INSTALL_PROGRAM} superpose.x $(BINDIR)/superpose.exe
+ ${BSD_INSTALL_PROGRAM} testgrad.x $(BINDIR)/testgrad.exe
+ ${BSD_INSTALL_PROGRAM} testhess.x $(BINDIR)/testhess.exe
+ ${BSD_INSTALL_PROGRAM} testpair.x $(BINDIR)/testpair.exe
+ ${BSD_INSTALL_PROGRAM} testpol.x $(BINDIR)/testpol.exe
+ ${BSD_INSTALL_PROGRAM} testrot.x $(BINDIR)/testrot.exe
+ ${BSD_INSTALL_PROGRAM} testvir.x $(BINDIR)/testvir.exe
+ ${BSD_INSTALL_PROGRAM} timer.x $(BINDIR)/timer.exe
+ ${BSD_INSTALL_PROGRAM} timerot.x $(BINDIR)/timerot.exe
+ ${BSD_INSTALL_PROGRAM} torsfit.x $(BINDIR)/torsfit.exe
+ ${BSD_INSTALL_PROGRAM} valence.x $(BINDIR)/valence.exe
+ ${BSD_INSTALL_PROGRAM} vibbig.x $(BINDIR)/vibbig.exe
+ ${BSD_INSTALL_PROGRAM} vibrate.x $(BINDIR)/vibrate.exe
+ ${BSD_INSTALL_PROGRAM} vibrot.x $(BINDIR)/vibrot.exe
+ ${BSD_INSTALL_PROGRAM} xtalfit.x $(BINDIR)/xtalfit.exe
+ ${BSD_INSTALL_PROGRAM} xtalmin.x $(BINDIR)/xtalmin.exe
+ ${BSD_INSTALL_PROGRAM} xyzedit.x $(BINDIR)/xyzedit.exe
+ ${BSD_INSTALL_PROGRAM} xyzint.x $(BINDIR)/xyzint.exe
+ ${BSD_INSTALL_PROGRAM} xyzmol2.x $(BINDIR)/xyzmol2.exe
+ ${BSD_INSTALL_PROGRAM} xyzpdb.x $(BINDIR)/xyzpdb.exe
remove_links:
rm -f $(LINKDIR)/alchemy
|
