| 10:04:23 AM PDT - Sun, May 6th 2012 |
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Hello Niri,
I compiled NWChem versions 6.1 and 5.1 (6.1 with gfortran and 5.1 with the ifort compiler). However, I can only get version 5.1 to run past the SCF cycle set up. Version 5.1 runs fine, without errors, and converges the UHF wavefunction of my cluster. However, using the same input files, version 6.1 crashes at the start of the SCF module with the error:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0:movecs_fragment: failed reading frag header:: 1
(rank:0 hostname:r1c2n8 pid:29850):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0: ARMCI aborting 1 (0x1).
0: ARMCI aborting 1 (0x1).
system error message: Invalid argument
These tests are all on clusters without any point charges present. When I do include point charges (as you prescribed, for version 6.1) the calculation crashes in the same place, but I can see in the beginning of the output file that the PCs where read in correctly.
I need assistance deciphering this error and/or using NWChem 5.1 in a way that can treat >3000 PCs.
I'd be happy to take this conversation over to email if you prefer (dkanan@princeton.edu).
Regards,
Dalal
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