| 8:35:35 AM PST - Thu, Nov 8th 2012 |
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Hi all
I'm new to NWChem, and I'm trying to use NWChem to perform some ccCA calculations. I've gotten a few small calculations to work, but they seem to fail for relatively small systems, e.g. C4H8O3. I am running the jobs on a supercomputer with 372 nodes, each node having 8 processors and 24 GB of ram. I'm running off of /scratch, and my disk quota is 4 TB.
This is one of the jobs that failed. Using PBS, I gave it 16 GB of ram, 8 processors on one node, and a walltime of 6 h. It failed at the ccCA: MP2 calculation with aug-cc-pVQZ basis step, with the main error "mp2_grad:insufficient resources". A chunk of the end of the file is appended at the bottom.
I've been monitoring my disk quota, because the CBS- methods in Gaussian are also very disk intensive. However, I have more than 2 TB of my 4 TB remaining throughout the calculation. Any suggestions? Thanks!
Available:
local mem= 1.15D+07
global mem= 2.61D+07
local disk= 1.09D+07
1 passes of 12: 6143042 660658 153188418.
2 passes of 6: 5847593 375619 76684942.
3 passes of 4: 5749110 280606 51183784.
4 passes of 3: 5699869 233099 38433204.
5 passes of 3: 5699869 233099 38433204.
6 passes of 2: 5650627 185593 25682625.
7 passes of 2: 5650627 185593 25682625.
8 passes of 2: 5650627 185593 25682625.
9 passes of 2: 5650627 185593 25682625.
10 passes of 2: 5650627 185593 25682625.
11 passes of 2: 5650627 185593 25682625.
12 passes of 1: 5601386 138086 12932046.
------------------------------------------------------------------------
mp2_grad:insufficient resources 1
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current input line :
19: task ccca
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There is an error in the input file
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