QA tests and verification for nwchem 6.5 and hess/vib modules

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Hello

I am trying to get the vibrational modes for the following system using DFT. I am using NWChem 6.5 and I am not able to get the vibrational modes. I was not sure if the patch which is given in this page or http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id5149 would apply for my system too and if that is the only rectification available.


echo
title "cluster"
memory total 2000 mb #I thought segmentation fault was due to some memory issues, so increase total from 400 to 2000mb.

geometry autosym
Pd -3.78493565 1.99241247 -0.78722757
Pd                   -3.14879170    -0.73451269    -0.78726064
Pd -2.51264775 -3.46143787 -0.78729369
Pd -1.74142116 3.90679187 -0.78723053
Pd -1.11988907 1.19421949 -0.88090579
Pd -0.47503225 -1.56660404 -0.88041514
Pd 0.16701070 -4.27398363 -0.78732972
Pd 0.93823729 3.09424611 -0.78726656
Pd 1.59464768 0.37329742 -0.88143236
Pd 2.21052519 -2.35960422 -0.78733268
Pd 3.61789574 2.28170036 -0.78730258
Pd 4.25403969 -0.44522482 -0.78733564
Pd -2.67964416 0.81256671 1.49905647
Pd -2.04350020 -1.91435845 1.49902340
Pd -0.63612966 2.72694612 1.49905350
Pd 0.00001429 0.00002095 1.49902044
Pd 0.63615824 -2.72690422 1.49898738
Pd 2.04352879 1.91440036 1.49901748
Pd 2.67967273 -0.81252482 1.49898442
C -0.00087599 -0.00094796 -2.10286302
O -0.00115233 -0.00065097 -3.29875807
end


basis "large" cartesian
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
C library 6-311G** file /usr/local/NWChem/data/libraries/
O library 6-311G** file /usr/local/NWChem/data/libraries/
H library 6-311G** file /usr/local/NWChem/data/libraries/
end

ecp
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
end
set geometry:actlist 5 6 9 20 21
set "ao basis" "large"

dft
vectors input dft-freq.movecs output dft-freq-2.movecs
iterations 500
direct
mult 1
XC xpbe96 cpbe96
convergence ncyds 1000 damp 70 ncydp 100 diis 16 #default diis also gives the same error
smear 0.001
end

DRIVER
XYZ a.xyz
MAXITER 500
END

freq
temp 1 298
end
task dft freq


I am always getting the following error:

stpr_wrt_fd_from_sq: overwrite of existing file:./cluster.hess
stpr_wrt_fd_dipole: overwrite of existing file./cluster.fd_ddipole

HESSIAN: the one electron contributions are done in     134.5s

14:Segmentation Violation error, status=: 11
(rank:14 hostname:hpc-6 pid:22410):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
rank 14 in job 10 hpc-6_59277 caused collective abort of all ranks
 exit status of rank 14: return code 11

Thanks for any help.
Edited On 4:22:20 PM PST - Thu, Jan 1st 2015 by Nwchemy

Forum Vet
Threads 7
Posts 1355
Please add the following line to the beginning of the input file to start from scratch

start cluster

In other words, the top part of your input file should become


start cluster
echo
title "cluster"
memory total 2000 mb #I thought segmentation fault was due to some memory issues, so increase total from 400 to 2000mb.

geometry autosym
Pd -3.78493565 1.99241247 -0.78722757


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