Can Any one help me about the following issue? Thanks in advance!
I used nwchem to optimize the ethanol with the exact same input file but different numbers of cpu:
The input file ethanol_opt.nw goes as follow:
echo
start molecule
title "ethanol"
charge 0
geometry units angstroms print xyz autosym
C -8.30097 2.76242 0.01298
C -6.81962 3.11668 0.03691
H -8.85443 3.41915 0.71675
H -8.44508 1.70474 0.31942
H -8.70929 2.90452 -1.01004
H -6.40793 3.00539 1.06576
H -6.69124 4.17959 -0.25769
O -6.10974 2.31333 -0.86567
H -5.98622 1.43184 -0.42574
end
basis
* library 6-31G*
end
dft
xc b3lyp
mult 1
end
stepper
maxiter 200
end
task dft optimize
The command to run the jobs are as follow:
(1) mpirun -np 1 nwchem ethanol.nw > ethanol.out 2>&1 &
(2) mpirun -np 2 nwchem ethanol.nw > ethanol.out 2>&1 &
(3) mpirun -np 4 nwchem ethanol.nw > ethanol.out 2>&1 &
(4) mpirun -np 8 nwchem ethanol.nw > ethanol.out 2>&1 &
(5) mpirun -np 16 nwchem ethanol.nw > ethanol.out 2>&1 &
(6) mpirun -np 32 nwchem ethanol.nw > ethanol.out 2>&1 &
The job running results are as follow:
(1) mpirun -np 1 nwchem ethanol.nw > ethanol.out 2>&1 &
The job finished with "Total times cpu: 209.3s wall: 121.1s"
(2) mpirun -np 2 nwchem ethanol.nw > ethanol.out 2>&1 &
The job failed with some error info. as follow:
rtdb_seq_get: type mismatch "dft:theory" in ./molecule.db: arg=1000, db=0
------------------------------------------------------------------------
task:energy: theory not specified 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
(3) mpirun -np 4 nwchem ethanol.nw > ethanol.out 2>&1 &
The job failed with some error info. as follow:
maximum number of geometry optimization
iterations exceeded: restartable shutdown will occur
------------------------------------------------------------------------
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
(4) mpirun -np 8 nwchem ethanol.nw > ethanol.out 2>&1 &
The job failed with some error info. as follow:
maximum number of geometry optimization
iterations exceeded: restartable shutdown will occur
------------------------------------------------------------------------
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
(5) mpirun -np 16 nwchem ethanol.nw > ethanol.out 2>&1 &
The job failed with some error info. as follow:
maximum number of geometry optimization
iterations exceeded: restartable shutdown will occur
------------------------------------------------------------------------
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
(6) mpirun -np 32 nwchem ethanol.nw > ethanol.out 2>&1 &
The job failed with some error info. as follow:
maximum number of geometry optimization
iterations exceeded: restartable shutdown will occur
------------------------------------------------------------------------
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
So, why using more than one cpu does not reduce the running time but make the job failed with error?
By the way, when use multiple cpu, the output file becomes very large, eg, 142MB for "-np 32", how can the file size being reduced?
Thank you~
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