Empty OSZICAR with GNU Compiler

Questions regarding compilation of VASP on various platforms.

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Empty OSZICAR with GNU Compiler

Postby aohara » Fri Nov 16, 2018 12:48 am

I'm currently trying to test out compilation of VASP 5.4.4 using the GNU compilers rather than the Intel compilers that I usually use. My interest is both in comparing performance and having the GNU version as a stepping stone for eventually compiling the GPU version (and the machine I'm working on doesn't have a version of the Intel compiler compatible with CUDA).

After editing the makefile.include from the arch folder for GNU to include the correct compiler terms on the machine, compilation proceeds as usual and I obtain a runable copy of vasp_std. The issue that I'm having is that when I perform a test run of vasp, nothing is written to the OSZICAR file and the OUTCAR does not update after file read-in/job setup. However, when the job runs, the output that goes to standard out during the run does get dumped into the .out file that I specify in the jobscript (i.e. I can see that the job ran several electronic steps before the wallclock was reached). Therefore, I know that in regards to computation, VASP appears to be working correctly.

I'm curious if anybody else has had this issue when using the GNU compilers. For comparison, when compiled with the Intel compilers, this behavior doesn't occur (OSZICAR and OUTCAR continuously updated as expected). The PBS jobscript file is the same for both submissions (except for the executable path). The GNU compiler version is 4.9.3 and the Intel compiler version is 17.0.1 on a Cray XC40 system (so they use the wrapped cc, CC, and ftn calls for the compiler with appropriately loaded programming environment).

Thanks for any help.
aohara
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