I am trying to do ccsd(t) calculations. i am somehow confused by the amount of the memory usage by nwchem. There are several different types of ga errors that I are presumably all due to the allocation of memory. I managed to come up with a set of memory parameters that seem to solve some of the issues but the total amount of memory consumed is still too large and it seemed strange.
When I looked at the memory usage on the compute node, I see that one of the process is using 32gb of memory and each of the others uses less than 3gb. Why there is such a huge difference between the memory used by a single process and all the rest of the processes on a given node? It is the same case for all the compute nodes.
Are there a set of simple rules that one can follow to estimate the amount of memory the calculation may need for ccsd and ccsd(t) calculations? I am mostly doing it by trial and error, based on previous experiences and it is not a straight forward task.
Are there options to use disk for some of the ga arrays in memory? If there are such options, how much slower the calculation could be on a ballpark estimate?
Here are the parameters that I used for the calculation.
export MA_USE_ARMCI_MEM="T"
export ARMCI_DEFAULT_SHMMAX=16384
unset MA_USE_ARMCI_MEM
memory global 2400 mb stack 800 mb heap 100 mb noverify
Here is the input file for the calculation.
Thank you!
Zhiyong
charge +1
ecce_print ecce.out
#memory global 1000 mb stack 1200 mb heap 100 mb noverify
memory global 2400 mb stack 800 mb heap 100 mb noverify
geometry units bohr
C 2.78171600 -0.63080200 -1.39802500
C 2.96181200 0.68784500 -0.94262000
C 2.98636200 0.95555600 0.43245500
C 2.80821600 -0.09039100 1.35495100
C 2.65228600 -1.41129000 0.89908600
C 2.64577100 -1.68183100 -0.47780500
H 2.78509900 -0.84090600 -2.46474900
H 3.10222400 1.49408700 -1.65769700
H 3.15055900 1.96884700 0.78769300
H 2.83426000 0.11481100 2.42223500
H 2.55716900 -2.22166500 1.61690800
H 2.54420300 -2.70322600 -0.83335700
C 0.19774400 -0.02998600 -0.38189100
H 0.91326900 -0.11491100 0.45619700
O -0.52663200 0.05914400 -1.24583200
C -2.07982100 2.63063700 -0.79692500
C -0.80824000 3.14906100 -1.09100900
C 0.22115900 3.05290400 -0.14750900
C -0.02016300 2.43694700 1.09261300
C -1.29587400 1.93084700 1.39095700
C -2.32539200 2.03161300 0.44581600
H -2.88376200 2.72371000 -1.52224200
H -0.63011200 3.64244200 -2.04275300
H 1.19532000 3.48502600 -0.36121900
H 0.76292400 2.40266900 1.84634000
H -1.49049500 1.49956700 2.36953000
H -3.32031100 1.66567500 0.68334800
C -1.16143800 -3.02968600 -0.82900200
C -0.49302300 -2.84716300 0.38825000
C -1.03170000 -1.99334600 1.36802500
C -2.25220100 -1.34218700 1.13259200
C -2.91663600 -1.52009900 -0.08721800
C -2.36539400 -2.35280500 -1.07279300
H -0.75798200 -3.70847200 -1.57581100
H 0.41445200 -3.40605900 0.59767300
H -0.53441700 -1.88671300 2.33029900
H -2.69789800 -0.72904900 1.91023600
H -3.87016200 -1.02990500 -0.26454500
H -2.89238900 -2.50403500 -2.01111300
end
basis spherical
O library 6-311++g**
H library 6-311++g**
C library 6-311++g**
end
scf
# rohf
singlet
end
#ccsd
#freeze atomic
#maxiter 20
#thresh 1e-6
#nodisk
#end
tce
#nodisk
io ga
ccsd(t)
2eorb
2emet 13
tilesize 20
end
#tce
#ccsd(t)
#maxiter 60
#diis 3
#thresh 1.e-6
#2eorb
#2emet 3
#attilesize 40
#tilesize 8
#freeze core atomic
#end
task tce energy
|