[CPMD-list] CPMD 11.1 compilation on NEC-SX6

[Axel Kohlmeyer]

On Fri, 7 Jul 2006, Jiten wrote:

JS> Dear CPMD Users,

dear jiten,

JS> When I tried to compile CPMD11.1 in NEC-SX6, 
JS> 
JS> First of all as the "make"  could not locate util.f, So I just copied util.F to util.f and proceed with compilation.

the NEC machines need 'special treatment'. please download the archive
non-std-inst.tar.gz from the contrib section of the cpmd.org download
area and unpack it. it has some instructions for how to compile cpmd
on a NEC SX5. with a bit of luck, it should work for the SX6 as well.
note that ./Configure has been renamed to ./mkconfig.sh since.

you cannot just copy over .F files to .f files. the .F files contain 
preprocessor directives that bracket alternate versions of certain
subroutines. without preprocessing, the compilation will definitely 
fail.

cheers,
   axel.
 
JS> It goes along for quite sometime (with many diagnoses) until I find the following errors
JS> 
JS> f90: opt(1214): stopgm.f, line 34: Expansion routine is too big for automatic 
JS>                                    expansion.
JS> f90: stopgm.f, test_scr: There is 1 diagnosis.
JS> 
JS> f90: warn(6): stopgm.f, line 40: Only comment lines in program.
JS> f90: stopgm.f, : There is 1 warning.
JS>         mpif90 -clear -c -ew -float0 -f0 -Popenmp -Nftrace  -V -R5 -Cvopt -pi expin=util.f  -Wf"-pvctl noassume loopcnt=99999999 fullmsg vr256  vwork=static vworksz=4M novlchk noverrchk"  ./util.f -o  ./util.o
JS> FORTRAN90/SX Version 2.0 for SX-6
JS> f90 driver              (c) 1995,2004 NEC Corporation
JS>         Rev.305 2004/10/20
JS> ./util.f:
JS> --
JS> --
JS> f90: warn(6): util.f, line 1425: Only comment lines in program.
JS> f90: util.f, : There is 1 warning.
JS> f90 fatal : /usr/lib/f90com command error : 1
JS> *** Error code 1 (bu21)
JS> make: fatal error.
JS> 
JS> Has anyone the experience with the compilation of CPMD on NEC? 
JS> 
JS> Sincerely,
JS> 
JS> 
JS> N. Jiten Singh
JS> C/O Prof. Kwang S. Kim
JS> Department of Chemistry
JS> Pohang University of Science and Technology
JS> San 31, Hyojadong, Namgu
JS> Pohang 790-784, Korea
JS> Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
JS> Fax : 82-54-279-8137 (or +82-54-279-3399) 
JS> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
JS> Home Page : http://www.geocities.com/njs_19

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.