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Add the Primepower port ala Herbert

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Theresa Windus 2001-10-31 21:10:43 +00:00
parent b363325f77
commit 43230e2dd2
13 changed files with 129 additions and 18 deletions
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11
INSTALL
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@ -1,5 +1,5 @@
====================================================
$Id: INSTALL,v 1.39 2001-04-04 00:00:57 edo Exp $
$Id: INSTALL,v 1.40 2001-10-31 21:10:13 windus Exp $
----------------------------------------------------
GUIDE TO INSTALLING NWChem
@ -24,7 +24,7 @@ installation before beginning. The sections for this guide are
GA Related Issues - only for people that want to try out the
latest version of GA or are having problems
with GA on their platform
Running on Fujitsu VPP - some notes on the Fujitsu system
Running on Fujitsu machines - some notes on the Fujitsu system
Building and Running NWChem - system information for clusters
on Myrinet clusters using Myrinet interconnect
Building and Running NWChem - system information for clusters
@ -536,14 +536,15 @@ To compile the latest version of GA for NWChem, following these steps:
the Basic Build Instructions. If they are not set, start with step 2.
RUNNING ON FUJITSU VPP 300/500/700/5000:
----------------------------------------
RUNNING ON FUJITSU VPP 300/500/700/5000 and PrimePower/GP6000F:
---------------------------------------------------------------
For compilation on the Fujitsu VPP vector computers, native versions of
the Global Arrays and related libraries have to be installed. These can
be downloaded from ftp section of the Fujitsu European Centre for
Information Technology website at
http://www.fecit.co.uk/common/index.html. NWCHEM_TARGET should be set to
FUJITSU_VPP, and the environment variable GA_LIBDIR should point to the
FUJITSU_VPP for the vector machines and FUJITSU_SOLARIS for the PrimePower
machines, and the environment variable GA_LIBDIR should point to the
directory where the GA libraries are installed. Enquiries about
installation issues may be directed to Ross Nobes (nobes@fecit.co.uk) or
Herbert Fruchtl (fruechtl@fecit.co.uk).

63
src/config/makefile.h
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@ -1,5 +1,5 @@
#
# $Id: makefile.h,v 1.372 2001-09-23 02:51:27 d3e129 Exp $
# $Id: makefile.h,v 1.373 2001-10-31 21:10:27 windus Exp $
#
# Common definitions for all makefiles ... these can be overridden
@ -1393,6 +1393,67 @@ ifeq ($(TARGET),FUJITSU_VPP)
-L$(GA_LIBDIR) -lglobal -lpario -lma \
-ltcgmsg-mpi -L/usr/lang/mpi2/lib32 -lmpi -lmp
EXTRA_LIBS = -llapackvp -lblasvp -lsocket -Wl,-J,-P,-t,-dy
#end of FUJITSU_VPP
endif
ifeq ($(TARGET),FUJITSU_SOLARIS)
#
# Fujitsu PrimePower / GP7000F (64-bit version)
#
# HAF Aug. 2001
#
# requires binary Global Array libraries in $GA_LIBDIR
# download from www.fecit.co.uk or ftp.fecit.co.uk
# (libraries and "parallel" executable)
#
SHELL := $(NICE) /bin/sh
CPP = /lib/cpp
RANLIB = echo
MAKEFLAGS = -j2 --no-print-directory
INSTALL = echo $@ is built
CORE_SUBDIRS_EXTRA = blas lapack
#
#
CC = fcc
FC = frt
COPTIONS = -Kdalign -KV9FMADD
COPTIMIZE = -Kfast -KV9FMADD
FOPTIONS = -Kdalign -w -fw -KV9FMADD -CcdII8 -CcdLL8 -X9
FOPTIMIZE = -Kfast -KV9FMADD -CcdII8 -CcdLL8
BLASOPT = yes
FDEBUG =
DEFINES = -DNOAIO -DPARALLEL_DIAG -DEXTNAME -DFUJITSU_SOLARIS -DEXT_INT
LDOPTIONS =
LINK.f = $(FC) $(LDFLAGS) $(FOPTIONS)
CORE_LIBS = -lutil \
-L$(GA_LIBDIR) -lglobal -lpeigs -lpario -lma -ltcgmsg
CORE_LIBS += -lsocket -lrpcsvc -lnsl
#search include files for tools directories that are not built
LIB_INCLUDES += -I$(NWCHEM_TOP)/src/tools/include \
-I$(NWCHEM_TOP)/src/tools/ma \
-I$(NWCHEM_TOP)/src/tools/tcgmsg-mpi \
-I$(NWCHEM_TOP)/src/tools/global/src \
-I$(NWCHEM_TOP)/src/tools/pario/eaf \
-I$(NWCHEM_TOP)/src/tools/pario/elio \
-I$(NWCHEM_TOP)/src/tools/pario/sf \
-I$(NWCHEM_TOP)/src/tools/pario/dra
NW_CORE_SUBDIRS = include basis geom inp input \
pstat rtdb task symmetry util peigs $(CORE_SUBDIRS_EXTRA)
ifdef BLASOPT
CORE_LIBS += -llapack -lblas
else
# only available for 64-bit version
LDOPTIONS = -SSL2
endif
#end of Fujitsu Solaris
endif
#-do not use# ifeq ($(TARGET),PGLINUX)

4
src/input/memory_def.F
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@ -4,7 +4,7 @@ C memory_defaults -- Set default memory partition based on platform
C and other factors
C
C REVISION
C $Id: memory_def.F,v 1.17 2000-10-20 20:08:42 edo Exp $
C $Id: memory_def.F,v 1.18 2001-10-31 21:10:31 windus Exp $
C
C SYNOPSIS
Subroutine Memory_defaults(Total, TSource, Heap, HSource,
@ -61,7 +61,7 @@ C
Parameter ( Total_Dflt = 11796480) ! 90 MB (linux)
* Parameter ( Total_Dflt = 8388608) ! 64 MB (linux)
* Parameter ( Total_Dflt = 4194304) ! 32 MB (linux)
#elif defined(SUN) || defined(SOLARIS) || defined(HPUX)
#elif defined(SUN) || defined(SOLARIS) || defined(HPUX) || defined(FUJITSU_SOLARIS)
* Parameter ( Total_Dflt = 11796480) ! 90 MB on 128 MB node (sun or solaris)
Parameter ( Total_Dflt = 26214400) ! 200 MB on 256 MB node(sun or solaris)
#elif defined(CRAY_T3E)

4
src/nwchem.F
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@ -22,7 +22,7 @@
integer junk(4)
#endif
c
c $Id: nwchem.F,v 1.134 2001-08-22 23:09:28 edo Exp $
c $Id: nwchem.F,v 1.135 2001-10-31 21:10:25 windus Exp $
*------------------------------------------------------------------*
* COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 *
* Pacific Northwest National Laboratory, *
@ -107,7 +107,7 @@ c
10001 continue
c
else
#if !(defined(KSR) || defined(IBM))
#if !(defined(KSR) || defined(IBM) || defined(FUJITSU_SOLARIS))
close(LuIn)
#endif
endif

3
src/nwpw/nwpwlib/pseudopotential/atom.c
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@ -1,9 +1,10 @@
/* atom.c -
author - Eric Bylaska
$Id: atom.c,v 1.2 2001-10-31 21:10:35 windus Exp $
*/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>

1
src/nwpw/nwpwlib/pseudopotential/psp.c
View file

@ -4,6 +4,7 @@
*/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>

3
src/nwpw/nwpwlib/pseudopotential/psp1d.c
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@ -1,9 +1,10 @@
/* psp.c -
author - Eric Bylaska
$Id: psp1d.c,v 1.2 2001-10-31 21:10:35 windus Exp $
*/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>

12
src/peigs/DEFS
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@ -1,5 +1,5 @@
#
# $Id: DEFS,v 1.89 2001-08-23 21:54:53 edo Exp $
# $Id: DEFS,v 1.90 2001-10-31 21:10:38 windus Exp $
#
#======================================================================
#
@ -552,6 +552,16 @@ ifeq ($(peigs_TARGET),FUJITSU_VPP)
peigs_CPU = VPP
endif
ifeq ($(peigs_TARGET),FUJITSU_SOLARIS)
peigs_CPU = SPARC_GP
peigs_COMM = TCGMSG
peigs_CODEOBJ = DBLE
peigs_CC += -DSTD_DBL -O -D$(peigs_CPU)
peigs_FC += -DSTD_DBL -dalign -D$(peigs_CPU) -D$(peigs_TARGET) -O4 -D$(peigs_COMM)
peigs_CPP += -DSTD_DBL -P
peigs_COMMLIB = -L$(TOPDIR)/lib/$(NWCHEM_TARGET) -ltcgmsg
endif
export peigs_COMM
export peigs_CC
export peigs_FC

8
src/peigs/DEFS.nwchem
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@ -1,3 +1,6 @@
#
# $Id: DEFS.nwchem,v 1.2 2001-10-31 21:10:38 windus Exp $
#
#======================================================================
#
# DISCLAIMER
@ -449,6 +452,11 @@ ifeq ($(peigs_TARGET),FUJITSU_VPP)
peigs_CPU = VPP
endif
ifeq ($(peigs_TARGET),FUJITSU_SOLARIS)
peigs_CPU = SPARC_GP
peigs_CODEOBJ = DBLE
endif
export peigs_COMM
export peigs_CC
export peigs_FC

12
src/peigs/h/blas_lapack.data
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@ -1,5 +1,5 @@
*
* $Id: blas_lapack.data,v 1.12 2000-10-23 23:11:21 d3g270 Exp $
* $Id: blas_lapack.data,v 1.13 2001-10-31 21:10:41 windus Exp $
*
#if defined(DECOSF) || defined(LINUX64)
double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB
@ -128,6 +128,16 @@
data DLAMCHU/2.22507385850720138D-308/
#endif
#ifdef FUJITSU_SOLARIS
double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB
real SLAMCHE, SLAMCHP, SLAMCHS, SLAMCHU, SLAMCHB
data DLAMCHE/1.1102230246251565D-16/
data DLAMCHP/1.1102230246251565D-16/
data DLAMCHB/2.D0/
data DLAMCHS/2.2250738585072014D-308/
data DLAMCHU/2.22507385850720138D-308/
#endif
#ifdef KSR
double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB
real SLAMCHE, SLAMCHP, SLAMCHS, SLAMCHU, SLAMCHB

12
src/peigs/h/blas_lapack.h
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@ -1,5 +1,5 @@
/*
$Id: blas_lapack.h,v 1.20 2000-10-24 18:52:12 d3g270 Exp $
$Id: blas_lapack.h,v 1.21 2001-10-31 21:10:41 windus Exp $
c defines */
#define NO_EVEC 0
@ -207,6 +207,16 @@
#endif
#ifdef FUJITSU_SOLARIS
#define DLAMCHE 2.2204460492503131E-16
#define DLAMCHP 2.2204460492503131E-16
#define DLAMCHB 2.0000000000000000E+00
#define DLAMCHS 2.2250738585072014E-308
#define DLAMCHU 2.2250738585072014E-308
#endif
#ifdef KSR
#define DLAMCHE 1.1102230246251565E-16

10
src/util/util_cpusec.F
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@ -1,6 +1,6 @@
double precision function util_cpusec()
implicit none
c $Id: util_cpusec.F,v 1.19 2001-08-22 22:50:15 edo Exp $
c $Id: util_cpusec.F,v 1.20 2001-10-31 21:10:43 windus Exp $
*
* routine to give cpu seconds since start of execution
* delta times are handled by all applications
@ -97,6 +97,14 @@ c
c
util_cpusec = secondr() - first ! Actually wall time
#endif
#if defined(FUJITSU_SOLARIS)
#define __UTIL_CPUSEC__
intrinsic cpu_time
c
call cpu_time (util_cpusec)
#endif
*
#if !defined(__UTIL_CPUSEC__)
util_cpusec = 0.0d00

4
src/util/util_wallsec.F
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@ -1,6 +1,6 @@
double precision function util_wallsec()
implicit none
c $Id: util_wallsec.F,v 1.4 1998-01-30 16:35:33 vg038 Exp $
c $Id: util_wallsec.F,v 1.5 2001-10-31 21:10:43 windus Exp $
*
* routine to give wall clock seconds since start of execution
* delta times are handled by all applications
@ -20,7 +20,7 @@ c $Id: util_wallsec.F,v 1.4 1998-01-30 16:35:33 vg038 Exp $
real all_seconds
external all_seconds
util_wallsec = all_seconds()
#elif defined(SUN) || defined(SGI) || defined(SGITFP) || defined(SOLARIS) || defined(FUJITSU_VPP)
#elif defined(SUN) || defined(SGI) || defined(SGITFP) || defined(SOLARIS) || defined(FUJITSU_VPP) || defined(FUJITSU_SOLARIS)
integer time
external time
util_wallsec = dble(time())