[CPMD-list] Compilation on IBM-SP4

[Alessandro Curioni]

Magali,

your Makefile looks strange.

-1) you need the LAPACK ; you don't solve   the fact of having missing
lapack with the -DESSL flag .
     One solution is  to have -DLAPACK -DFFT_ESSL  ,  and link thelapack in
the following way - lessl -llapack -lessl.
     Or better, retrieve the cci libraries from the ACTC ibm site (www.
research.ibm.com/actc) and link in the following way  -lcci -llapack -lessl

-2): if you want to poduce a 64bit code you have to link a 64bit lapack

- 3): the only reason to produce 64bit executables is to be able to run exe
files that require more than 4GB of memory allocation
        (the 64bit it is indeed slower than the 32bit): so if you need that
you should increase  bmaxdata: -bmaxdata:0x80000000


As I wrote in a previous e-mail, full support for the PWR4 will be included
in the next version of CPMD, with  around 40% increased  performance.



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



                                                                                                                                                   
                      Magali BENOIT <Magali.                                                                                                       
                      BENOIT at LDV.univ-montp2.        To:       cpmd-list at cpmd.org                                                                  
                      fr>                            cc:                                                                                           
                      Sent by: cpmd-list-            Subject:  [CPMD-list] Compilation on IBM-SP4                                                  
                      admin at cpmd.org                                                                                                               
                                                                                                                                                   
                                                                                                                                                   
                      09/10/2002 11:59 AM                                                                                                          
                                                                                                                                                   






Dear all,

I am having problems with the compilation of CPMD on the IBM-SP4 platform.
I tried all the configurations proposed on the cpmd-list but
it still doesn't work.

Here is the makefile:

-------------------------------------------------------------------------------

-
SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -O3 -qmaxmem=32768 -qarch=pwr4 -qtune=pwr4 -q64
LFLAGS =  -lessl   \
         -bbinder:/usr/lib/bind -bmaxdata:0x40000000 -qarch=pwr4
$(QMMM_LIBS)
CFLAGS = -O3  -qarch=pwr4 -qtune=pwr4 -q64
CPP = /usr/ccs/lib/cpp -P
CPPFLAGS = -D__IBM  -DESSL -DPOINTER8  -DPARALLEL -DMP_LIBRARY=__MPI -
DFFT_ESSL
CC = cc
FC = mpxlf_r -c
LD = mpxlf_r
AR = /usr/bin/ar
NODE = $(SCALAPACK_I4S4D8)
-------------------------------------------------------------------------------

-


And here are the warnings I get when I run the compilation:

"system.h", line 77.6: 1520-035 (I) The common block size will increase in
64-bit mode because it contains at least one integer pointer.
"system.h", line 184.6: 1520-035 (I) The common block size will increase in

64-bit mode because it contains at least one integer pointer.
....
"shop.inc", line 5.6: 1520-035 (I) The common block size will increase in
64-bit mode because it contains at least one integer pointer.

"./control.f", 1514-008 (W) Variable ip_zxmat is misaligned.  This may
affect
the efficiency of the code.
"./control.f", 1514-008 (W) Variable ip_catom is misaligned.  This may
affect
the efficiency of the code.
"./control.f", 1514-008 (W) Variable ip_pxpar is misaligned.  This may
affect
the efficiency of the code.
...
and so on for all the pointers.

Does anyone know how I can solve this problem ?

Thanks in advance,

Magali

--
___________________________________________________________________

 Dr. Magali BENOIT                magali.benoit at ldv.univ-montp2.fr
 Laboratoire des Verres, cc69
 Universite  Montpellier II     **NEW** Tel  :+33 (0)4 67 14 34 53
 34095 Montpellier Cedex 05             Fax  :+33 (0)4 67 14 34 98
 FRANCE
___________________________________________________________________


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