problems running on NERSC's Franklin post OS upgrade and recompile

[tpennycook]

Anyone have any luck running vasp on NERSC's Franklin machine after the upgrade to the 2.1 OS? I recompiled as instructed by NERSC after the upgrade, and saw no obvious problems during the compile, but vasp seg faults on running even on very simple test systems. This occurs with the general kpoint code every time, and with most systems with the gamma-point only code. Where in the run the problem occurs differs for different systems and INCAR settings. The most common place for the seg fault to occur however is at this point in the OUTCAR:

Code: Select all

 First call to EWALD:  gamma=   0.512
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  VPU time    0.00: CPU time    0.00

producing in the error file something like:

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 entering main loop 
        N       E                     dE             d eps       ncg     rms          rms(c) 
 _pmii_daemon(SIGCHLD): PE 2 exit signal Segmentation fault 
 _pmii_daemon(SIGCHLD): PE 3 exit signal Segmentation fault 

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP