Author Topic: skip gradient doesn;t work  (Read 5670 times)

jbaltrus

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skip gradient doesn;t work
« on: March 16, 2012, 01:07:26 AM »
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

antti_karttunen

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Re: skip gradient doesn;t work
« Reply #1 on: March 16, 2012, 06:57:39 AM »
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

jbaltrus

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Re: skip gradient doesn;t work
« Reply #2 on: March 16, 2012, 01:02:35 PM »
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

antti_karttunen

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Re: skip gradient doesn;t work
« Reply #3 on: March 16, 2012, 01:37:07 PM »
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

jbaltrus

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Re: skip gradient doesn;t work
« Reply #4 on: March 17, 2012, 03:35:43 PM »
thanks, that worked