Installing abinitv6.6.1 on rocks cluster with PGI compiler

option, parallelism,...

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murphyp
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Joined: Fri Mar 11, 2011 3:44 pm

Installing abinitv6.6.1 on rocks cluster with PGI compiler

Post by murphyp » Fri Mar 11, 2011 4:11 pm

Dear Abinitioners,

I need some help compiling abinitv6.6.1 using the PGI compiler. I am trying to compile the sequential file, as simply as possible, but I run into the following error:

pgf90 -DHAVE_CONFIG_H -I. -I../../../src/12_hide_mpi -I../.. -I../../src/incs -I../../../src/incs -g -c -o m_xmpi.o ../../../src/12_hide_mpi/m_xmpi.F90
PGF90-F-0004-Unable to open MODULE file defs_basis.mod (../../../src/12_hide_mpi/m_xmpi.F90: 32)

I understand it is an error found by another user in previous version of abinit, with an older version of the compiler. The fix of including -module in the configure introduces other errors for netcdf to find other modules. Am I missing some simple flags?

Here are the config files:


Thank you.

Best regards,
Philip
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murphyp
Posts: 3
Joined: Fri Mar 11, 2011 3:44 pm

Re: Installing abinitv6.6.1 on rocks cluster with PGI compil

Post by murphyp » Fri Mar 11, 2011 6:12 pm

Hi,

Ultimately made it work by compiling the plugins first (netcdf and etsf_io), then adding

FCFLAGS_EXTRA="-module ${PWD}/src/mods -I${PWD}/plugins/netcdf -I${PWD}/plugins/etsf_io"

and compiling the rest. After much compilation, I come across this error:

ILM file: can't find intrinsic ..sqrt
PGF90-F-0000-Internal compiler error. Errors in ILM file 1 (../../../src/56_xc/mkvxcgga3.F90: 91)

During the compilation, there were many comments such as

PGF90-W-0435-Array declared with zero size (../../../src/56_recipspace/m_gsphere.F90: 1754)

which seem a bit odd.

Please help.

Thank you

Philip
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pouillon
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Location: Spain
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Re: Installing abinitv6.6.1 on rocks cluster with PGI compil

Post by pouillon » Wed Mar 16, 2011 1:24 pm

We don't support PGI compilers anymore, because even when one succeeds in compiling Abinit with them, the test suite usually fails.

If you really want to use PGI and get successful results with the test suite, please let us know about all tricks you had to use. We'll then be able to think whether we could reintroduce support for those compilers.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain
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murphyp
Posts: 3
Joined: Fri Mar 11, 2011 3:44 pm

Re: Installing abinitv6.6.1 on rocks cluster with PGI compil

Post by murphyp » Tue Mar 29, 2011 12:19 pm

Thank you, Yann. I'd rather make my life easier. Which compiler would you recommend as working better? The cluster here runs Rocks on Opteron cores.

Best Regards,
Philip
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Alain_Jacques
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Location: Université catholique de Louvain - Belgium

Re: Installing abinitv6.6.1 on rocks cluster with PGI compil

Post by Alain_Jacques » Tue Mar 29, 2011 12:38 pm

Hi Philip,

gcc/gfortran, let's say versions >= 4.3, are working fine. And if you have time to tune it better, consider ATLAS and FFTW3 external libraries.

Kind regards,

Alain
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