diff --git a/INSTALL b/INSTALL index 9d34242881..cac70c3a25 100644 --- a/INSTALL +++ b/INSTALL @@ -438,7 +438,7 @@ OPTIMIZATION TIPS: nwchem uses 64-bit integers (i.e. integer*8) on 64-bit platforms, most of the vendors optimized BLAS libraries used 32-bit integers. BLAS libraries not supporting 64-bit integers: - CXML (DECOSF), ESSL (LAPI64), MKL (LINUX64/ia64), ACML(LINUX64/x86_64), + ESSL (LAPI64), MKL (LINUX64/ia64), ACML(LINUX64/x86_64), Goto/Flame(LINUX64). A methods is now available to link against the libraries mentioned above; please do the following: diff --git a/contrib/getmem.nwchem b/contrib/getmem.nwchem index fcb779ce36..44d33740c3 100755 --- a/contrib/getmem.nwchem +++ b/contrib/getmem.nwchem @@ -31,10 +31,6 @@ else if ($NWCHEM_TARGET == MACX64) then set nproc = `sysctl -n hw.ncpu` set memtot = `sysctl -n hw.memsize` @ memtot = ($memtot / 1024) -else if ($NWCHEM_TARGET == DECOSF) then - set nproc = `/usr/sbin/psrinfo | wc -l ` - set memtot = ` /usr/bin/vmstat -P | egrep "Total Physical Memory ="| sed -e "s/Total Physical Memory =//"| sed -e "s/.00 M//"` - @ memtot = ($memtot * 1024) else if ($NWCHEM_TARGET == SGI_N32 || $NWCHEM_TARGET == SGITFP ) then set a=`/sbin/hinv -c processor|head -1` set nproc=$a[1] diff --git a/contrib/pbs/pbsnw b/contrib/pbs/pbsnw index 402f475a5e..ad9e6b89ed 100755 --- a/contrib/pbs/pbsnw +++ b/contrib/pbs/pbsnw @@ -36,12 +36,6 @@ if ($?NWCHEM_EXECUTABLE) then set NWCHEM = $NWCHEM_EXECUTABLE if (-e $NWCHEM) goto got_default_executable endif -#rak#if ($?NWCHEM_TOP) then -#rak##:debug: -#rak# echo "resolved from environment variable NWCHEM_TOP" -#rak# set NWCHEM = $NWCHEM_TOP/bin/DECOSF/nwchem -#rak# if (-e $NWCHEM) goto got_default_executable -#rak#endif set NWCHEM = /usr/local/bin/nwchem if (! -e $NWCHEM) set NWCHEM = "no-default-available-for-nwchem" got_default_executable: diff --git a/doc/prog/instaport.tex b/doc/prog/instaport.tex index b4c82e12fc..866d69c582 100644 --- a/doc/prog/instaport.tex +++ b/doc/prog/instaport.tex @@ -45,7 +45,6 @@ \section{Supported Platforms} ----------------------------------------------------------------- SOLARIS Sun *** Solaris 2.X double IBM IBM RS/6000 *** AIX 4.X double - DECOSF DEC AXP *** Tru64 4.0-5.0 double SGI_N32 SGI 64 bit os *** IRIX 6.5 double using 32 ints SGITFP SGI 64 bit os *** IRIX 6.5 double diff --git a/src/config/makefile.h b/src/config/makefile.h index 07205a1b6d..383abe5615 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -519,11 +519,6 @@ ifeq ($(TARGET),SGI_N32) @exit endif -ifeq ($(TARGET),DECOSF) - @echo DEPRECATED - @exit -endif - ifeq ($(TARGET),HPUX) # # HPUX 11.0 diff --git a/src/fft/pfft1.0/pfft/datasize.h b/src/fft/pfft1.0/pfft/datasize.h index 4aba1c64e8..cb8b508bd8 100644 --- a/src/fft/pfft1.0/pfft/datasize.h +++ b/src/fft/pfft1.0/pfft/datasize.h @@ -37,7 +37,7 @@ INTEGER NBYTEI, NBYTED -#if defined(KSR) || defined(SGI) || defined(CRAY_T3E) || defined(DECOSF)|| defined(EXT_INT) +#if defined(KSR) || defined(SGI) || defined(CRAY_T3E) || defined(EXT_INT) PARAMETER( NBYTED = 8, $ NBYTEI = 8 ) #else diff --git a/src/inp/inp.F b/src/inp/inp.F index fa906f4e9b..6f7e1b9594 100644 --- a/src/inp/inp.F +++ b/src/inp/inp.F @@ -15,7 +15,7 @@ block data inp_data data errmsg /' '/ data input_line /0/ data xblnk /' '/ -#if defined(DECOSF) || defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) +#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) data xtab /' '/ ! Tab ... no backslash necessary #elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4) data xtab /9/ ! Tab ... g77 has trouble with escape sequence diff --git a/src/input/memory_def.F b/src/input/memory_def.F index 6c1074b300..1d1aab7505 100644 --- a/src/input/memory_def.F +++ b/src/input/memory_def.F @@ -117,9 +117,6 @@ Subroutine Memory_defaults(Total, TSource, Heap, HSource, #elif defined(SGITFP) * Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (sgitfp) Parameter ( Total_Dflt = 52428800) ! 400 MB on 512 MB -#elif defined(DECOSF) -* Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (decosf) - Parameter ( Total_Dflt = 52428800) ! 400 MB on 512 MB #elif defined(SGI) && ! defined(SGITFP) * Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (sgi) Parameter ( Total_Dflt = 52428800) ! 400 MB on 512 MB diff --git a/src/nwchem.F b/src/nwchem.F index 56d8ccbf28..3130cbba8b 100644 --- a/src/nwchem.F +++ b/src/nwchem.F @@ -208,7 +208,7 @@ program nwchem c Trap SIGFPE after GA to override handler c ***** call ieeetrap() -#if defined(DECOSF) || defined(LINUXALPHA) +#if defined(LINUXALPHA) call dec_fpe ! To avoid underflow problems on Alpha in Texas #endif #ifdef CRAY_T3D diff --git a/src/nwdft/dftgrad/dftg_gridsswold.F b/src/nwdft/dftgrad/dftg_gridsswold.F index 16c9f4ab9b..bea48c7327 100644 --- a/src/nwdft/dftgrad/dftg_gridsswold.F +++ b/src/nwdft/dftgrad/dftg_gridsswold.F @@ -246,9 +246,9 @@ Subroutine dftg_gridsswold(grid_written, endif if(mu.lt.0d0) sk=1d0-sk else -#if defined(SGI)|| defined (DECOSF) ||defined (WIN32)||defined(LINUX)||defined(CRAY) +#if defined(SGI) || defined (WIN32) || defined(LINUX) || defined(CRAY) sk=0.5d0*derfc(mu1) -#else +#else sk=0.5d0*erfc(mu1) #endif endif diff --git a/src/nwdft/grid/grid_rtrunc.F b/src/nwdft/grid/grid_rtrunc.F index 0abe05944e..1db88cdbbc 100644 --- a/src/nwdft/grid/grid_rtrunc.F +++ b/src/nwdft/grid/grid_rtrunc.F @@ -232,7 +232,7 @@ double precision function grid_ik(k,alpha,r) c integer i, ilo double precision value,valexp,dexpo -#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX) +#if defined(SGI) || defined(WIN32) ||defined(LINUX) double precision derfc #else double precision erfc @@ -246,7 +246,7 @@ double precision function grid_ik(k,alpha,r) if(dexpo.gt.40d0) then value=0d0 else -#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX) +#if defined(SGI) || defined(WIN32) ||defined(LINUX) value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)* $ derfc(dexpo) #else diff --git a/src/nwdft/grid/grid_utils.F b/src/nwdft/grid/grid_utils.F index b046f277af..835032cdfc 100644 --- a/src/nwdft/grid/grid_utils.F +++ b/src/nwdft/grid/grid_utils.F @@ -476,7 +476,7 @@ double precision function ik(k,alpha,r) c integer i, ilo double precision value -#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX) +#if defined(SGI) || defined(WIN32) ||defined(LINUX) double precision derfc #else double precision erfc @@ -485,7 +485,7 @@ double precision function ik(k,alpha,r) ilo = mod(k,2) c if (ilo .eq. 0) then -#if defined(SGI) || defined(DECOSF) || defined(WIN32) ||defined(LINUX) +#if defined(SGI) || defined(WIN32) ||defined(LINUX) value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)* $ derfc(sqrt(alpha)*r) #else diff --git a/src/nwdft/include/xc_erftab.fh b/src/nwdft/include/xc_erftab.fh index a8b24fba95..eebdbf59d0 100644 --- a/src/nwdft/include/xc_erftab.fh +++ b/src/nwdft/include/xc_erftab.fh @@ -7,7 +7,7 @@ c c SSF original 0.64d0 value for polynomial function c -#if defined(SGI)|| defined (DECOSF) || defined(WIN32) || defined(LINUX)|| defined(CRAY) +#if defined(SGI)|| defined(WIN32) || defined(LINUX)|| defined(CRAY) double precision derfc #ifdef PSCALE external derfc @@ -20,7 +20,7 @@ c , alpha_erf2=1d0/0.28d0, , eps=0.002d0) double precision erf1,erf2,taux,erfcc,erfcco,erf1c,erf2c -#if defined(SGI)|| defined (DECOSF) ||defined (WIN32)|| defined(LINUX)|| defined(CRAY) +#if defined(SGI)|| defined (WIN32)|| defined(LINUX)|| defined(CRAY) erf1(x)=0.5d0*derfc((x/(1d0-x*x))*alpha_erf1) erf2(x)=0.5d0*derfc((x/(1d0-x*x)**2)*alpha_erf2) #else diff --git a/src/peigs/DEFS b/src/peigs/DEFS index 2befee60b4..2e2e0fd32d 100644 --- a/src/peigs/DEFS +++ b/src/peigs/DEFS @@ -474,21 +474,6 @@ peigs_FC += -WF,-Iinclude,-DIBM,-DSTD_DBL,-I$(peigs_HDIR),-D$(peigs_CPU),-D$(pe peigs_LAPACKLIB = -llapack -lessl_r endif -ifeq ($(peigs_TARGET),DECOSF) -#alpha with /tcgmsg - peigs_CPU = ALPHA - peigs_COMM = TCGMSG - peigs_CPP = $(CPP) -D${CPU} -DSTD_DBL -P -DDECOSF - peigs_CODEOBJ = DBLE - peigs_CC += -D${peigs_CPU} -DSTD_DBL -O3 -DDECOSF -tune host -arch host - peigs_FC += -O4 -DSTD_DBL -D_fastmath -O3 -D$(peigs_COMM) -DDECOSF -tune host -arch host - ifdef USE_INTEGER4 - peigs_CPP += -DSTD_INT - peigs_CC += -DSTD_INT - peigs_FC += -DSTD_INT - endif - endif - ifeq ($(peigs_TARGET),MACX) #MACOSX ifeq ($(_CPU),i486) diff --git a/src/peigs/DEFS.nwchem b/src/peigs/DEFS.nwchem index 3e35ef8d8f..fda9ce2e3e 100644 --- a/src/peigs/DEFS.nwchem +++ b/src/peigs/DEFS.nwchem @@ -397,16 +397,6 @@ endif endif -ifeq ($(peigs_TARGET),DECOSF) -#alpha with /tcgmsg -peigs_CPU = ALPHA -peigs_COMM = TCGMSG -peigs_CPP = $(CPP) -D${CPU} -DSTD_DBL -P -DDECOSF -peigs_CODEOBJ = DBLE -peigs_CC += -D${CPU} -DSTD_DBL -D_fastmath -O3 -DDECOSF -peigs_FC += -O3 -D${CPU} -DSTD_DBL -D_fastmath -O3 -D$(peigs_COMM) -endif - ifeq ($(peigs_TARGET),LINUX) # # Linux running on an x86 using f77 on f2c diff --git a/src/peigs/DEFS.release b/src/peigs/DEFS.release index 139acea7ad..8a6eef3c55 100644 --- a/src/peigs/DEFS.release +++ b/src/peigs/DEFS.release @@ -798,77 +798,6 @@ LAPACKLIB = ../liblapack.a CODEOBJ = DBLE endif - -ifeq ($(TARGET),DECOSF) -#alpha/tcgmsg -AR = ar r -RANLIB = echo -CC = cc -I$(HDIR) -DALPHA -DSTD_DBL -D_fastmath -O3 -F77 = f77 -I$(HDIR) -i8 -DTCGMSG -O3 -CCF77 = $(F77) -OPT = -OPT = -OPTC = -OPTC = -LINK = $(F77) -# 64 bit but using r8 compiler flag -CODEOBJ = DBLE -CUBIX_OPTS = -NODE_EXT = o -HOST_EXT = out -HOST = -NODE_TYPE = alpha -CPU = -COMM_PKG = TCGMSG -IO_STYLE = FILE_IO -# zodiac commlib -COMMLIB = $(HOME)/g/tcgmsg/ipcv4.0/libtcgmsg.a -CTOFLIB = -BLASLIB = $(PEIGSDIR)/libblas.a -LAPACKLIB = $(PEIGSDIR)/liblapack.a -HOST_EXT = out -CPP = /usr/bin/cpp -P -C -D${COMM_PKG} -D${IO_STYLE} -DALPHA -DSTD_DBL -I$(HDIR) -endif - -ifeq ($(TARGET),DECOSF_MPI) -PEIGS_MPI_USE = 1 -#alpha/mpich -AR = ar r -RANLIB = echo -CC = cc -I$(HDIR) -DALPHA -DSTD_INT -DSTD_DBL -O3 -D_FASTMATH -F77 = f77 -I$(HDIR) -DMPI -O3 -math_library fast -CCF77 = $(F77) -OPT = -OPT = -OPTC = -OPTC = -LINK = $(F77) -CODEOBJ = DBLE -CUBIX_OPTS = -NODE_EXT = o -HOST_EXT = out -HOST = -NODE_TYPE = alpha -CPU = -COMM_PKG = MPI -IO_STYLE = FILE_IO -# zodiac commlib -COMMLIB = $(HOME)/g/tcgmsg/ipcv4.0/libtcgmsg.a -CTOFLIB = -BLASLIB = $(PEIGSDIR)/libblas.a -LAPACKLIB = $(PEIGSDIR)/liblapack.a -HOST_EXT = out -CPP = /usr/bin/cpp -P -C -D${COMM_PKG} -D${IO_STYLE} -DALPHA -DSTD_DBL -I$(HDIR) -DDEBUGMPI -DSTD_INT -ifdef PEIGS_MPI_USE - COMM_PKG = MPI - MPIR_HOME = $(HOME)/mpich - MPI_INCLUDE = -I$(MPIR_HOME)/include - MPI_COMM = ch_p4 - COMMLIB = -L$(MPIR_HOME)/lib/$(NODE_TYPE)/$(MPI_COMM) -lmpi -endif -endif - - ifeq ($(TARGET),HP) # hp9000/700s AR = ar r diff --git a/src/peigs/h/blas_lapack.data b/src/peigs/h/blas_lapack.data index 238ee01a17..8516668edf 100644 --- a/src/peigs/h/blas_lapack.data +++ b/src/peigs/h/blas_lapack.data @@ -1,7 +1,7 @@ * * $Id$ * -#if defined(DECOSF) || defined(LINUX64) +#if defined(LINUX64) double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB real SLAMCHE, SLAMCHP, SLAMCHS, SLAMCHU, SLAMCHB data DLAMCHE/1.1102230246251565D-16/ diff --git a/src/python/nwchem_wrap.c b/src/python/nwchem_wrap.c index 8dab9171d8..fd46bccfcb 100644 --- a/src/python/nwchem_wrap.c +++ b/src/python/nwchem_wrap.c @@ -2,9 +2,6 @@ $Id$ */ #include -#if defined(DECOSF) -#include -#endif #include #include #include diff --git a/web/support/NWChem_FAQ.html b/web/support/NWChem_FAQ.html index aa6fc22584..64b5e97abd 100644 --- a/web/support/NWChem_FAQ.html +++ b/web/support/NWChem_FAQ.html @@ -134,13 +134,6 @@
  • How do I compile NWChem on Windows NT and Windows 98?
    • -
  • DECOSF
    • -
      -
    1. What is causing a segmentation violation in DECOSF 4.0?
      2. -
    2. What is causing the ma_init failed error message?
      3. -
    3. How to fix the segfault in single node runs on - HP AlphaServer SC 2.5?
      4. -
  • SGI
    1. How can I improve parallel performances under SGI?
      2. @@ -1959,59 +1952,6 @@

      Windows 32

      The name of the executable is nw32.exe

      -
      -

      -

      - -

      DECOSF

      -

      - -
      -

      - -What is causing a segmentation violation in DECOSF 4.0? -

      -The -automatic 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 $NWCHEM_TOP/src/config/makefile.h at line 1051. The modified line 1051 must therefore be -

      FOPTIONS = -i8 -align dcommons -math_library fast -fpe2 -check -nounderflow \ -
      -check nopower -check nooverflow -warn argument_checking --warn unused #-automatic -

      - -
      -

      - -What is causing the ma_init failed error message? -

      -If NWChem crashes with the error message -

      -MA error: MA_init: could not allocate XXXXXXXXX bytes
- ------------------------------------------------------------------------
- nwchem.F: ma_init failed (ga_uses_ma=T)      911
-
      -this is most likely due to the act the default datasize on DECOSF is too small -(131072 kbytes). To increase this value under csh, please type -
      -limit datasize unlimited
-
      -

      - -
      -

      - -How to fix the segfault in single node runs on - HP AlphaServer SC 2.5? -

      -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: -

      -
      -
      -setenv SHMEM_SMP_ENABLE 0
-
      -

      -


      diff --git a/web/support/faq/NWChem_FAQ.html b/web/support/faq/NWChem_FAQ.html index de58beab63..e800b3d5d4 100644 --- a/web/support/faq/NWChem_FAQ.html +++ b/web/support/faq/NWChem_FAQ.html @@ -40,7 +40,6 @@

      NWChem Frequently Asked Questions

    2. IBM SP
    3. IBM
    4. Windows 32
      5. -
    5. DECOSF
    6. SGI
    7. Itanium
    8. Useful Chemistry Links
      9. diff --git a/web/support/faq/decosf.html b/web/support/faq/decosf.html deleted file mode 100644 index caa88d0fae..0000000000 --- a/web/support/faq/decosf.html +++ /dev/null @@ -1,123 +0,0 @@ - - - -NWChem Frequently Asked Questions - - - - - -
      -
      - - - - - - - -
      NWChem - computational chemistry on parallel computers -NWChem Home | -Security & Privacy | -PNNL -
      -
      - - - - - - - - -
      Next FAQ Catagory | Return to Main FAQ
      -

      - -

      NWChem FAQ

      -

      DECOSF

      - - - - -
      -

      - -What is causing a segmentation violation in DECOSF 4.0? -

      -The -automatic 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 $NWCHEM_TOP/src/config/makefile.h at line 1051. The modified line 1051 must therefore be -

      FOPTIONS = -i8 -align dcommons -math_library fast -fpe2 -check -nounderflow \ -
      -check nopower -check nooverflow -warn argument_checking --warn unused #-automatic -

      - -
      -

      - -What is causing the ma_init failed error message? -

      -If NWChem crashes with the error message -

      -MA error: MA_init: could not allocate XXXXXXXXX bytes
- ------------------------------------------------------------------------
- nwchem.F: ma_init failed (ga_uses_ma=T)      911
-
      -this is most likely due to the act the default datasize on DECOSF is too small -(131072 kbytes). To increase this value under csh, please type -
      -limit datasize unlimited
-
      -

      - -
      -

      - -How to fix the segfault in single node runs on - HP AlphaServer SC 2.5? -

      -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: -

      -
      -
      -setenv SHMEM_SMP_ENABLE 0
-
      -

      -

      -

      - -
      -NWChem | -Capabilities | -Platforms | -Download | -User's Manual | -Programmer's Manual | -Release Notes | -FAQ -
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      -Known Bugs | -Support | -Tutorial | -Contributors | -Benchmarks | -Search | -Mol Sci. Soft. Group | -Citation -
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      Contact: NWChem Support
      -Updated: February 22, 2005 -
      - -