I am using nwchem 6.0 to perform property calculations on a single molecule by varying the basis set and the parameters in the exchange using python. The result is that 5324 calculations are performed within three nested for loops and the program stops at after about 1024 calculations with the error for movecs. I am using the same movec file over and over so the error suggest that a file is left open in each calculation and not closed with the result that the OS limit of 1024 is reached. Is there a way to instruct NWChem to reuse the exact same file and not open so many in this calculation? The execution is fine if the calculation number is small enough and only fails when it exceeds the OS limit.
System error message:
" Last System Error Message from Task 0:: Too many open files
0: ARMCI aborting 0 (0).
system error message: Too many open files
"
NWChem output file error message:
" movecs_write: failed to open ./pyesr1.movecs
------------------------------------------------------------------------
dft_scf: movec_write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
62: task python
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:dft_scf: movec_write failed:: 0
(rank:0 hostname:pmaster.beowulf.cms pid:3129):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
"
Gary
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