mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
remove DEC OS/F support
DEC OS/F is an obsolete Unix operating system (https://en.wikipedia.org/wiki/Tru64_UNIX).
This commit is contained in:
Jeff Hammond
parent
64aee9051e
commit
36c95e79c8
21 changed files with 13 additions and 315 deletions
2
INSTALL
2
INSTALL
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@ -438,7 +438,7 @@ OPTIMIZATION TIPS:
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nwchem uses 64-bit integers (i.e. integer*8) on 64-bit platforms,
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most of the vendors optimized BLAS libraries used 32-bit integers.
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BLAS libraries not supporting 64-bit integers:
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CXML (DECOSF), ESSL (LAPI64), MKL (LINUX64/ia64), ACML(LINUX64/x86_64),
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ESSL (LAPI64), MKL (LINUX64/ia64), ACML(LINUX64/x86_64),
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Goto/Flame(LINUX64).
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A methods is now available to link against the libraries mentioned above;
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please do the following:
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@ -31,10 +31,6 @@ else if ($NWCHEM_TARGET == MACX64) then
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set nproc = `sysctl -n hw.ncpu`
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set memtot = `sysctl -n hw.memsize`
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@ memtot = ($memtot / 1024)
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else if ($NWCHEM_TARGET == DECOSF) then
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set nproc = `/usr/sbin/psrinfo | wc -l `
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set memtot = ` /usr/bin/vmstat -P | egrep "Total Physical Memory ="| sed -e "s/Total Physical Memory =//"| sed -e "s/.00 M//"`
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@ memtot = ($memtot * 1024)
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else if ($NWCHEM_TARGET == SGI_N32 || $NWCHEM_TARGET == SGITFP ) then
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set a=`/sbin/hinv -c processor|head -1`
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set nproc=$a[1]
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@ -36,12 +36,6 @@ if ($?NWCHEM_EXECUTABLE) then
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set NWCHEM = $NWCHEM_EXECUTABLE
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if (-e $NWCHEM) goto got_default_executable
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endif
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#rak#if ($?NWCHEM_TOP) then
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#rak##:debug:
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#rak# echo "resolved from environment variable NWCHEM_TOP"
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#rak# set NWCHEM = $NWCHEM_TOP/bin/DECOSF/nwchem
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#rak# if (-e $NWCHEM) goto got_default_executable
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#rak#endif
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set NWCHEM = /usr/local/bin/nwchem
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if (! -e $NWCHEM) set NWCHEM = "no-default-available-for-nwchem"
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got_default_executable:
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@ -45,7 +45,6 @@ on the following platforms.
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-----------------------------------------------------------------
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SOLARIS Sun *** Solaris 2.X double
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IBM IBM RS/6000 *** AIX 4.X double
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DECOSF DEC AXP *** Tru64 4.0-5.0 double
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SGI_N32 SGI 64 bit os *** IRIX 6.5 double
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using 32 ints
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SGITFP SGI 64 bit os *** IRIX 6.5 double
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@ -519,11 +519,6 @@ ifeq ($(TARGET),SGI_N32)
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@exit
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endif
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ifeq ($(TARGET),DECOSF)
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@echo DEPRECATED
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@exit
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endif
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ifeq ($(TARGET),HPUX)
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#
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# HPUX 11.0
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@ -37,7 +37,7 @@
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INTEGER NBYTEI, NBYTED
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#if defined(KSR) || defined(SGI) || defined(CRAY_T3E) || defined(DECOSF)|| defined(EXT_INT)
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#if defined(KSR) || defined(SGI) || defined(CRAY_T3E) || defined(EXT_INT)
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PARAMETER( NBYTED = 8,
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$ NBYTEI = 8 )
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#else
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@ -15,7 +15,7 @@ c
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data errmsg /' '/
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data input_line /0/
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data xblnk /' '/
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#if defined(DECOSF) || defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4)
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#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4)
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data xtab /' '/ ! Tab ... no backslash necessary
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#elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4)
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data xtab /9/ ! Tab ... g77 has trouble with escape sequence
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@ -117,9 +117,6 @@ C
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#elif defined(SGITFP)
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* Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (sgitfp)
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Parameter ( Total_Dflt = 52428800) ! 400 MB on 512 MB
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#elif defined(DECOSF)
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* Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (decosf)
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Parameter ( Total_Dflt = 52428800) ! 400 MB on 512 MB
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#elif defined(SGI) && ! defined(SGITFP)
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* Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (sgi)
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Parameter ( Total_Dflt = 52428800) ! 400 MB on 512 MB
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@ -208,7 +208,7 @@ c
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c Trap SIGFPE after GA to override handler
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c
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***** call ieeetrap()
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#if defined(DECOSF) || defined(LINUXALPHA)
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#if defined(LINUXALPHA)
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call dec_fpe ! To avoid underflow problems on Alpha in Texas
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#endif
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#ifdef CRAY_T3D
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@ -246,9 +246,9 @@ c
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endif
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if(mu.lt.0d0) sk=1d0-sk
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else
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#if defined(SGI)|| defined (DECOSF) ||defined (WIN32)||defined(LINUX)||defined(CRAY)
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#if defined(SGI) || defined (WIN32) || defined(LINUX) || defined(CRAY)
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sk=0.5d0*derfc(mu1)
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#else
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#else
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sk=0.5d0*erfc(mu1)
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#endif
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endif
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@ -232,7 +232,7 @@ c I(k) = [(k-1)*I(k-2) + r^(k-1)*exp(-alpha*r^2)]/(2*alpha)
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c
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integer i, ilo
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double precision value,valexp,dexpo
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#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX)
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#if defined(SGI) || defined(WIN32) ||defined(LINUX)
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double precision derfc
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#else
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double precision erfc
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@ -246,7 +246,7 @@ c
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if(dexpo.gt.40d0) then
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value=0d0
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else
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#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX)
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#if defined(SGI) || defined(WIN32) ||defined(LINUX)
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value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)*
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$ derfc(dexpo)
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#else
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@ -476,7 +476,7 @@ c I(k) = [(k-1)*I(k-2) + r^(k-1)*exp(-alpha*r^2)]/(2*alpha)
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c
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integer i, ilo
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double precision value
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#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX)
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#if defined(SGI) || defined(WIN32) ||defined(LINUX)
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double precision derfc
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#else
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double precision erfc
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@ -485,7 +485,7 @@ c
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ilo = mod(k,2)
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c
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if (ilo .eq. 0) then
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#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX)
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#if defined(SGI) || defined(WIN32) ||defined(LINUX)
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value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)*
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$ derfc(sqrt(alpha)*r)
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#else
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@ -7,7 +7,7 @@
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c
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c SSF original 0.64d0 value for polynomial function
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c
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#if defined(SGI)|| defined (DECOSF) || defined(WIN32) || defined(LINUX)|| defined(CRAY)
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#if defined(SGI)|| defined(WIN32) || defined(LINUX)|| defined(CRAY)
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double precision derfc
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#ifdef PSCALE
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external derfc
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@ -20,7 +20,7 @@ c
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, alpha_erf2=1d0/0.28d0,
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, eps=0.002d0)
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double precision erf1,erf2,taux,erfcc,erfcco,erf1c,erf2c
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#if defined(SGI)|| defined (DECOSF) ||defined (WIN32)|| defined(LINUX)|| defined(CRAY)
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#if defined(SGI)|| defined (WIN32)|| defined(LINUX)|| defined(CRAY)
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erf1(x)=0.5d0*derfc((x/(1d0-x*x))*alpha_erf1)
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erf2(x)=0.5d0*derfc((x/(1d0-x*x)**2)*alpha_erf2)
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#else
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@ -474,21 +474,6 @@ peigs_FC += -WF,-Iinclude,-DIBM,-DSTD_DBL,-I$(peigs_HDIR),-D$(peigs_CPU),-D$(pe
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peigs_LAPACKLIB = -llapack -lessl_r
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endif
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ifeq ($(peigs_TARGET),DECOSF)
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#alpha with /tcgmsg
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peigs_CPU = ALPHA
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peigs_COMM = TCGMSG
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peigs_CPP = $(CPP) -D${CPU} -DSTD_DBL -P -DDECOSF
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peigs_CODEOBJ = DBLE
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peigs_CC += -D${peigs_CPU} -DSTD_DBL -O3 -DDECOSF -tune host -arch host
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peigs_FC += -O4 -DSTD_DBL -D_fastmath -O3 -D$(peigs_COMM) -DDECOSF -tune host -arch host
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ifdef USE_INTEGER4
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peigs_CPP += -DSTD_INT
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peigs_CC += -DSTD_INT
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peigs_FC += -DSTD_INT
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endif
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endif
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ifeq ($(peigs_TARGET),MACX)
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#MACOSX
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ifeq ($(_CPU),i486)
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@ -397,16 +397,6 @@ endif
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endif
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ifeq ($(peigs_TARGET),DECOSF)
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#alpha with /tcgmsg
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peigs_CPU = ALPHA
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peigs_COMM = TCGMSG
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peigs_CPP = $(CPP) -D${CPU} -DSTD_DBL -P -DDECOSF
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peigs_CODEOBJ = DBLE
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peigs_CC += -D${CPU} -DSTD_DBL -D_fastmath -O3 -DDECOSF
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peigs_FC += -O3 -D${CPU} -DSTD_DBL -D_fastmath -O3 -D$(peigs_COMM)
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endif
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ifeq ($(peigs_TARGET),LINUX)
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#
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# Linux running on an x86 using f77 on f2c
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@ -798,77 +798,6 @@ LAPACKLIB = ../liblapack.a
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CODEOBJ = DBLE
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endif
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ifeq ($(TARGET),DECOSF)
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#alpha/tcgmsg
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AR = ar r
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RANLIB = echo
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CC = cc -I$(HDIR) -DALPHA -DSTD_DBL -D_fastmath -O3
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F77 = f77 -I$(HDIR) -i8 -DTCGMSG -O3
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CCF77 = $(F77)
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OPT =
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OPT =
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OPTC =
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OPTC =
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LINK = $(F77)
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# 64 bit but using r8 compiler flag
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CODEOBJ = DBLE
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CUBIX_OPTS =
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NODE_EXT = o
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HOST_EXT = out
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HOST =
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NODE_TYPE = alpha
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CPU =
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COMM_PKG = TCGMSG
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IO_STYLE = FILE_IO
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# zodiac commlib
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COMMLIB = $(HOME)/g/tcgmsg/ipcv4.0/libtcgmsg.a
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CTOFLIB =
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BLASLIB = $(PEIGSDIR)/libblas.a
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LAPACKLIB = $(PEIGSDIR)/liblapack.a
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HOST_EXT = out
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CPP = /usr/bin/cpp -P -C -D${COMM_PKG} -D${IO_STYLE} -DALPHA -DSTD_DBL -I$(HDIR)
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endif
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ifeq ($(TARGET),DECOSF_MPI)
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PEIGS_MPI_USE = 1
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#alpha/mpich
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AR = ar r
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RANLIB = echo
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CC = cc -I$(HDIR) -DALPHA -DSTD_INT -DSTD_DBL -O3 -D_FASTMATH
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F77 = f77 -I$(HDIR) -DMPI -O3 -math_library fast
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CCF77 = $(F77)
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OPT =
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OPT =
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OPTC =
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OPTC =
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LINK = $(F77)
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CODEOBJ = DBLE
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CUBIX_OPTS =
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NODE_EXT = o
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HOST_EXT = out
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HOST =
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NODE_TYPE = alpha
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CPU =
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COMM_PKG = MPI
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IO_STYLE = FILE_IO
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# zodiac commlib
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COMMLIB = $(HOME)/g/tcgmsg/ipcv4.0/libtcgmsg.a
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CTOFLIB =
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BLASLIB = $(PEIGSDIR)/libblas.a
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LAPACKLIB = $(PEIGSDIR)/liblapack.a
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HOST_EXT = out
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CPP = /usr/bin/cpp -P -C -D${COMM_PKG} -D${IO_STYLE} -DALPHA -DSTD_DBL -I$(HDIR) -DDEBUGMPI -DSTD_INT
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ifdef PEIGS_MPI_USE
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COMM_PKG = MPI
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MPIR_HOME = $(HOME)/mpich
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MPI_INCLUDE = -I$(MPIR_HOME)/include
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MPI_COMM = ch_p4
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COMMLIB = -L$(MPIR_HOME)/lib/$(NODE_TYPE)/$(MPI_COMM) -lmpi
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endif
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endif
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ifeq ($(TARGET),HP)
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# hp9000/700s
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AR = ar r
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@ -1,7 +1,7 @@
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*
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* $Id$
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*
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#if defined(DECOSF) || defined(LINUX64)
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#if defined(LINUX64)
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double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB
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real SLAMCHE, SLAMCHP, SLAMCHS, SLAMCHU, SLAMCHB
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data DLAMCHE/1.1102230246251565D-16/
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@ -2,9 +2,6 @@
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$Id$
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*/
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#include <Python.h>
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#if defined(DECOSF)
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#include <alpha/varargs.h>
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#endif
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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@ -134,13 +134,6 @@
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<li><a href="#win32compile">How do I compile NWChem on Windows NT and
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Windows 98? </a></li>
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</ol>
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<li><a href="#decosf"> DECOSF</a></li>
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<ol>
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<li><a href="#decsegv">What is causing a segmentation violation in DECOSF 4.0? </a></li>
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<li><a href="#decmainit">What is causing the <tt>ma_init failed</tt> error message? </a></li>
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<li><a href="#decsmpopt">How to fix the segfault in single node runs on
|
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HP AlphaServer SC 2.5? </a></li>
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</ol>
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<li><a href="#sgi"> SGI</a></li>
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<ol>
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<li><a href="#sgimpi">How can I improve parallel performances under SGI? </a></li>
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@ -1959,59 +1952,6 @@ nmake
|
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The name of the executable is <tt> nw32.exe </tt>
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</p>
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<hr>
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<br><br>
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<p>
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<a name="decosf"></a>
|
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<h3>DECOSF</h3>
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</p>
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<hr>
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<p>
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<a name="decsegv"></a>
|
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<font color="purple">What is causing a segmentation violation in DECOSF 4.0?</font>
|
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<p>
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The <tt>-automatic</tt> Fortran compiler option is causing this problem under DECOSF 4.0 using version 5.2 of the f77 compiler. To get a working executable,
|
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you need to edit <tt>$NWCHEM_TOP/src/config/makefile.h</tt> at line <tt>1051</tt>. The modified line 1051 must therefore be
|
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<p><tt>FOPTIONS = -i8 -align dcommons -math_library fast -fpe2 -check
|
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nounderflow \</tt>
|
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<br><tt>-check nopower -check nooverflow -warn argument_checking
|
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-warn unused #-automatic</tt>
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</p>
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|
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<hr>
|
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<p>
|
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<a name="decmainit"></a>
|
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<font color="purple">What is causing the <tt>ma_init failed</tt> error message?</font>
|
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<p>
|
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If NWChem crashes with the error message
|
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<pre>
|
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MA error: MA_init: could not allocate XXXXXXXXX bytes
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------------------------------------------------------------------------
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nwchem.F: ma_init failed (ga_uses_ma=T) 911
|
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</pre>
|
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this is most likely due to the act the default <tt>datasize</tt> on DECOSF is too small
|
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(131072 kbytes). To increase this value under csh, please type
|
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<pre>
|
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limit datasize unlimited
|
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</pre>
|
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</p>
|
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|
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<hr>
|
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<p>
|
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<a name="decsmpopt"></a>
|
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<font color="purple">How to fix the segfault in single node runs on
|
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HP AlphaServer SC 2.5?</font>
|
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<p>
|
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To fix NWChem crashes with a segfault early on with a segfault in single
|
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node runs, please add the following environmental variable to your settings:
|
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<pre>
|
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</pre>
|
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<pre>
|
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setenv SHMEM_SMP_ENABLE 0
|
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</pre>
|
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</p>
|
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|
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<hr>
|
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<br><br>
|
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<p>
|
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@ -40,7 +40,6 @@
|
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<li> <a href="ibm_sp.html">IBM SP</a></li>
|
||||
<li> <a href="ibm.html">IBM</a></li>
|
||||
<li> <a href="windows.html">Windows 32</a></li>
|
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<li> <a href="decosf.html">DECOSF</a></li>
|
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<li> <a href="sgi.html">SGI</a></li>
|
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<li> <a href="itanium.html">Itanium</a></li>
|
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<li> <a href="chemistry.html">Useful Chemistry Links</a></li>
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@ -1,123 +0,0 @@
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||||
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||||
<td align="left" width="325"><img src="../../images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
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<td width="300" align="right"><a href="sgi.html">Next FAQ Catagory</a> | <a href="NWChem_FAQ.html">Return to Main FAQ</a></td>
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||||
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|
||||
<br><br>
|
||||
|
||||
<h1>NWChem FAQ</h1>
|
||||
<p><h2>DECOSF</h2></p>
|
||||
|
||||
<!--DO NOT REMOVE Begin Question and End Question Comments.-->
|
||||
<ul>
|
||||
<!--Begin Question-->
|
||||
<li><a href="#0">What is causing a segmentation violation in DECOSF 4.0? </a></li>
|
||||
<li><a href="#1">What is causing the <tt>ma_init failed</tt> error message? </a></li>
|
||||
<li><a href="#2">How to fix the segfault in single node runs on HP AlphaServer SC 2.5? </a></li>
|
||||
<!--End Question-->
|
||||
</ul>
|
||||
|
||||
<hr>
|
||||
<p>
|
||||
<a name="0"></a>
|
||||
<font color="purple">What is causing a segmentation violation in DECOSF 4.0?</font>
|
||||
<p>
|
||||
The <tt>-automatic</tt> Fortran compiler option is causing this problem under DECOSF 4.0 using version 5.2 of the f77 compiler. To get a working executable,
|
||||
you need to edit <tt>$NWCHEM_TOP/src/config/makefile.h</tt> at line <tt>1051</tt>. The modified line 1051 must therefore be
|
||||
<p><tt>FOPTIONS = -i8 -align dcommons -math_library fast -fpe2 -check
|
||||
nounderflow \</tt>
|
||||
<br><tt>-check nopower -check nooverflow -warn argument_checking
|
||||
-warn unused #-automatic</tt>
|
||||
</p>
|
||||
|
||||
<hr>
|
||||
<p>
|
||||
<a name="1"></a>
|
||||
<font color="purple">What is causing the <tt>ma_init failed</tt> error message?</font>
|
||||
<p>
|
||||
If NWChem crashes with the error message
|
||||
<pre>
|
||||
MA error: MA_init: could not allocate XXXXXXXXX bytes
|
||||
------------------------------------------------------------------------
|
||||
nwchem.F: ma_init failed (ga_uses_ma=T) 911
|
||||
</pre>
|
||||
this is most likely due to the act the default <tt>datasize</tt> on DECOSF is too small
|
||||
(131072 kbytes). To increase this value under csh, please type
|
||||
<pre>
|
||||
limit datasize unlimited
|
||||
</pre>
|
||||
</p>
|
||||
|
||||
<hr>
|
||||
<p>
|
||||
<a name="2"></a>
|
||||
<font color="purple">How to fix the segfault in single node runs on
|
||||
HP AlphaServer SC 2.5?</font>
|
||||
<p>
|
||||
To fix NWChem crashes with a segfault early on with a segfault in single
|
||||
node runs, please add the following environmental variable to your settings:
|
||||
<pre>
|
||||
</pre>
|
||||
<pre>
|
||||
setenv SHMEM_SMP_ENABLE 0
|
||||
</pre>
|
||||
</p>
|
||||
<p>
|
||||
<hr>
|
||||
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<a href="../../download.html">Download</a> |
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|
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</center>
|
||||
</font>
|
||||
<hr>Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
|
||||
Updated: February 22, 2005
|
||||
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