[CPMD-list] Update to previous question

Wed Apr 20 08:56:29 CEST 2005

If you are running  on Suse with xlf -

you need to modify     in prmem.F  -  ps -Fvsz      in ps -ovsz .

Moreover you have to compile control.f without optimization flags ( 
without  -qarch and without -qsmp - they turn on optimization) - simply 
xlf_r -c control.f

Regards,

Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958

"Alex Merchant" <alex.merchant at rmit.edu.au> 
04/20/2005 06:26 AM

To
<cur at zurich.ibm.com>
cc

Subject
Re: [CPMD-list] Update to previous question

Hi Alex,

I added the -q64 bit and found cpp in 
/usr/local/IBM_compilers/xlf/9.1/exe/cpp not /etc

The system is running SUSE not AIX.

Compilation still seems to hang at control.o, but I can wait until Friday!

I am having fun!

A

==
Dr Alex Merchant,
AIP (Vic) Hon. Secretary
Double Degree Coordinator Phys/Eng BP007/BP008
Lecturer, Applied Physics, RMIT

phone: 9925 3388, fax: 9925 5290
mail: GPO Box 2476V, Melbourne 3001 Vic, Australia.

"life ... a race between education and disaster", H.G.Wells

Applied Physics is a member of the School of Applied Sciences
within the SET Portfolio at RMIT. 

>>> Alessandro Curioni <cur at zurich.ibm.com> 19/04/2005 >>>
Alex,

in your Makefile there are  some problems :

1) the -q64 option need to be added to the CFLAGS
2)the CPP needs to be the preprocessor , not the c++ compiler .. : it 
should be in /usr/local/IBM_compilers/xlf/9.1/etc/cpp

Have fun

Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com 
www:    www.zurich.ibm.com 
Tel: +41-1-7248633
Fax: +41-1-7248958

"Alex Merchant" <alex.merchant at rmit.edu.au> 
Sent by: cpmd-list-bounces at cpmd.org 
04/19/2005 08:34 AM

To
<cpmd-list at cpmd.org>
cc

Subject
[CPMD-list] Update to previous question

Hi Again,

I edited the Makefile pertinent to the available compilers (see 
http://www.vpac.org/content/systems_and_support/support/how_to/edda_start.php 

for details).

I've made a mkefile with the following:

#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: IBM-SP4-SMP-64
# Creation of Makefile: Apr 19 2005
# on Linux edda 2.6.5-7.145-pseries64 #1 SMP Thu Jan 27 09:19:29 UTC 2005 
ppc64 ppc64 ppc64 GNU/Linux
# Author: alex
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for IBM-SP5-SMP-64 ---------------
SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -O3 -qstrict -q64 -qmaxmem=64536 -qtune=pwr5 -qarch=pwr5 
-qsmp=omp
LFLAGS = -L/usr/local/lapack -llapack -lesslsmp -llapack -q64 \
             -bbinder:/usr/lib/bind -bmaxdata:32768000000 -qarch=pwr5 
-qsmp=omp $(QMMM_LIBS)
CFLAGS = -O3 -qstrict -qarch=pwr5
LFLAGS = -L/usr/local/lapack -llapack -lesslsmp -llapack -q64 \
             -bbinder:/usr/lib/bind -bmaxdata:32768000000 -qarch=pwr5 
-qsmp=omp $(QMMM_LIBS)
CFLAGS = -O3 -qstrict -qarch=pwr5
CPP = /usr/local/IBM_compilers/vacpp/7.0/bin/xlc++ -P 
CPPFLAGS = -D__IBM -DLAPACK -DPOINTER8 -DPARALLEL=PARALLEL 
-DMP_LIBRARY=__MPI -DFFT_ESSL
NOOPT_FLAG =CC = xlc_r
FC = xlf_r -c -O3 -qstrict
LD = xlf_r -O3 -qstrict
AR = /usr/bin/ar
#----------------------------------------------------------------------------
CFGDEST = .
CFGMACH = IBM-SP5-SMP-64
#
#  LIST OF FILES
[etc]

The output I get from the compiler is:

xlf_r -c -O3 -qstrict -O3 -qstrict -q64 -qmaxmem=64536 -qtune=pwr5 
-qarch=pwr5 -qsmp=omp  ./cpmd.f -o  ./cpmd.o
** cpmd_stuttgart   === End of Compilation 1 ===
"./cpmd.f", line 25.12: 1513-039 (S) Number of arguments is not permitted 
for the INTRINSIC procedure "signal".
"./cpmd.f", line 26.12: 1513-039 (S) Number of arguments is not permitted 
for the INTRINSIC procedure "signal".
** cpmd   === End of Compilation 2 ===
1501-511  Compilation failed for file cpmd.f.
make: *** [cpmd.o] Error 1

Alex Merchant

==
Dr Alex Merchant,
AIP (Vic) Hon. Secretary
Double Degree Coordinator Phys/Eng BP007/BP008
Lecturer, Applied Physics, RMIT

phone: 9925 3388, fax: 9925 5290
mail: GPO Box 2476V, Melbourne 3001 Vic, Australia.

"life ... a race between education and disaster", H.G.Wells

Applied Physics is a member of the School of Applied Sciences
within the SET Portfolio at RMIT. 

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