Dear all,
I'm trying to run a geometry optimization of a quite big system and I'm getting the error movecs_write: ma failed 9955. I read that this problem is due to the Memory I'm asking for the calculation.
Is the first time I'm trying to run a nwchem calculation and I don’t' know how the memory specifications should be.
The computer I'm using has the following specifications:
48 Cores x Node and 1.880 Gb x Core.
I'm running the calculation using an entire Node.
Is there any rational way to consider the memory specifications?
Pleas find attached below the Input I'm using.
Thank you.
Best regards,
Gerard
title "MOF"
memory stack 469 mb heap 100 mb global 1306 mb
#scratch_dir /scratch
geometry units angstroms
Cr 8.547900000000 -6.708900000000 45.405000000000
O 6.960500000000 -6.802600000000 46.260600000000
... "up to 1166 atoms"
end
charge 0
basis
- BASIS SET: (3s) -> [2s]
H S
0.5447178000E+01 0.1562849787E+00
0.8245472400E+00 0.9046908767E+00
H S
0.1831915800E+00 1.0000000
- BASIS SET: (6s,3p) -> [3s,2p]
C S
0.1722560000E+03 0.6176690738E-01
0.2591090000E+02 0.3587940429E+00
0.5533350000E+01 0.7007130837E+00
C SP
0.3664980000E+01 -0.3958951621E+00 0.2364599466E+00
0.7705450000E+00 0.1215834356E+01 0.8606188057E+00
C SP
0.1958570000E+00 0.1000000000E+01 0.1000000000E+01
- BASIS SET: (6s,3p) -> [3s,2p]
O S
0.3220370000E+03 0.5923939339E-01
0.4843080000E+02 0.3514999608E+00
0.1042060000E+02 0.7076579210E+00
O SP
0.7402940000E+01 -0.4044535832E+00 0.2445861070E+00
0.1576200000E+01 0.1221561761E+01 0.8539553735E+00
O SP
0.3736840000E+00 0.1000000000E+01 0.1000000000E+01
- BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
Cr S
0.2798294400E+04 0.6382379506E-01
0.4231369600E+03 0.3770839708E+00
0.9243886100E+02 0.6809888473E+00
Cr SP
0.1202805620E+03 -0.1177790010E+00 0.1398781830E+00
0.2603727080E+02 0.1014311230E+00 0.5559834482E+00
0.7844172480E+01 0.9571981377E+00 0.4748183482E+00
Cr SP
0.7793275650E+01 -0.2888567131E+00 0.2218470920E-01
0.2497196130E+01 0.3351146841E+00 0.4616249951E+00
0.8051418920E+00 0.8502480973E+00 0.6145386131E+00
Cr SP
0.7039205640E+00 -0.2322507691E+00 0.1799644840E-03
0.8616195330E-01 0.1093671325E+01 0.9999447611E+00
Cr SP
0.3219881930E-01 0.1000000000E+01 0.1000000000E+01
Cr D
0.9625338600E+01 0.2655959100E+00
0.2362264300E+01 0.8521556801E+00
Cr D
0.5770944000E+00 1.0000000
END
driver
maxiter 1000
end
dft
mult 1
iterations 256
xc becke88 perdew86
grid fine
direct
end
task dft optimize
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