TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: jbaltrus on March 16, 2012, 01:07:26 AM
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So how do I make NumForce skip gradient check? I just spent significant amount of time trying to calculate guess for TS and it always checks for gradient and naturally aborts
NumForce >numforce.out -ex 1 -c
jobex -c 500 -energy 7 -gcart 4 -statpt -trans -ex 1
gives me
#############################################################
# #
# N u m F o r c e #
# Numerical Second Derivatives #
# #
#############################################################
running on compute-13-361.local
date: Thu Mar 15 19:02:37 CDT 2012
Can not find data group $grad
Data group $grad not found in file control
Job finished at: Thu Mar 15 19:02:37 CDT 2012
Removing job machines file /Users/jbaltrus/machines.4008154
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Hi,
You should specify the parameters to NumForce before the output redirection (>):
NumForce -ex 1 -c > numforce.out
This way -c should definitely work
Antti
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nope, simply doesn;t work
dscf>dscf.out
NumForce -ex 1 -c -mfile machinefile >numforce.out
jobex -c 500 -energy 7 -gcart 4 -statpt -trans -ex 1
running on compute-10-252.local
date: Fri Mar 16 06:59:36 CDT 2012
Can not find data group $grad
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OK, now I see. NumForce still wants to have some data in the $gradient keyword (this is checked separately from the checks that can be circumvented with -c). An easy solution would be to run the grad module once to get the gradients:
dscf>dscf.out
grad>grad.out
NumForce -ex 1 -c -mfile machinefile >numforce.out
jobex -c 500 -energy 7 -gcart 4 -statpt -trans -ex 1
Antti
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thanks, that worked