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52.11 Grid Computing

GRIDCOMP,options

The GRIDCOMP directive of the SURF program allows to interface MOLPRO with a grid computing client such as SEGL. It is also possible to use the grid computing interface without any grid computing client by using the two scripts (CREATE/SMALL>_SUBMIT and COLLECT) being supplied in the directory "src/vscf/". The charge of the molecule as well as some other general commands are transferred to the individual grid point command files, which are printed out in the subdirectory POINTS. If there are any doubts whether the specified command is transferred to the single point or not, the command should be given within the definition of the electronic structure calculations.

MEMORY=n
Denotes the amount of memory (in MW) which is needed in each single point calculation. The default is given by 100 MW.
MAXFILE=n
Defines the maximum number of files produced in a single run of the grid computing interface. Default: MAXFILE=100000.
FREEZE=n
Determines to which permanent file some relevant orbital information has been saved. This is necessary when using the i explicitly correlated or local methods. Default: FREEZE=0.
FRNAME=value
The name of the permanent file, which should be used in each single point.

memory,50,m
orient,mass
geometry={
6
Ethene
C          0.0000000000        0.0000000000       -0.6685890718
C          0.0000000000        0.0000000000        0.6685890718
H          0.0000000000       -0.9240027061       -1.2338497710
H          0.0000000000        0.9240027061       -1.2338497710
H          0.0000000000        0.9240027061        1.2338497710
H          0.0000000000       -0.9240027061        1.2338497710
}

mass,iso
basis=vtz
logfile,scratch

hf
ccsd(t)
optg
freq,symm=auto

label1
hf
ccsd(t)
goto,label4

label2
{hf
 start,atden}
{mp4
 notripl}
goto,label4

label3
{hf
 start,atden}
mp2

label4
{surf,start1D=label1,sym=auto
 gridcomp,memory=10
 vmult,start2D=label2,start3D=label3,Var3D=EMP2,Multi=3}
vscf
vci

To generate a potential energy surface with the grid computing interface, follow these steps:

The results of the point calculations should be collected as listed below:
grep -h '*** 1D Surf ilev=1' *.out >> results1Dilev-1
grep -h '*** 1D Surf ilev=2' *.out >> results1Dilev-2
grep -h '*** 1D Surf ilev=3' *.out >> results1Dilev-3
grep -h '*** 2D Surf ilev=2' *.out >> results2Dilev-2
grep -h '*** 2D Surf ilev=3' *.out >> results2Dilev-3
grep -h '*** 3D Surf' *.out >>results3D
grep -h '*** 4D Surf' *.out >>results4D

To reduce the calculation time of the first step, the restart procedure can be used.



Next: 52.12 Recommendations Up: 52 POTENTIAL ENERGY SURFACES Previous: 52.10 Quality Check   Contents   Index   PDF

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molpro@molpro.net 2018-01-19