From NWChem
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| 3:45:36 PM - Fri, Mar 11th 2011 |
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'Failed to allocate' error messages point to not having sufficient memory to allocate the needed arrays. You should include a memory card in the input deck specifying the amount of memory to be used by NWChem.
If you do not provide a restart file, you will always get the "could not open rst file" message. Reading this file is done before allocating memory, as the size of arrays needed depend on what is read from the input, topology and restart files.
Be aware that for the MD module, most of the memroy is in local arrays, and not in global arrays.
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