Memory Problem in TDDFT Calculation using NWChem 6.1.1


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Dear Bert, I tried to use 16 cores (instead of 8) but the job ended just after the scf-dft cycles with the "first type" of error:
                                      • ARMCI INFO ************************
The application attempted to allocate a shared memory segment of 3157917696 bytes in size. This might be in addition to segments that were allocated succesfully previously. The current system configuration does not allow enough shared memory to be allocated to the application.
This is most often caused by:
1) system parameter SHMMAX (largest shared memory segment) being too small or
2) insufficient swap space.
Please ask your system administrator to verify if SHMMAX matches the amount of memory needed by your application and the system has sufficient amount of swap space. Most UNIX systems can be easily reconfigured to allow larger shared memory segments,
see http://www.emsl.pnl.gov/docs/global/support.html
In some cases, the problem might be caused by insufficient swap space.

0:allocate: failed to create shared region : -1
(rank:0 hostname:gundam pid:13850):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/shmem.c:armci_allocate():1117 cond:0

Thank you very much for your support.

    Davide

Quote:Bert Apr 18th 6:08 pm
The error on the last message reflects that you are running out of global memory. You could now try to increase the number of processors (maybe double) and see.

Bert