Dear all,
According to the manual, I add a metadynamic block into nwpw block
to run a metadynamic (the input file is below).
The job runs and stop at
"Warning - Gram-Schmidt being performed on psi: 11.0000000000000
7.19814473555011 11.0000000000000 3.80185526444989 "
and no more infos are shown.
If I delete the metadynamic block, the job runs fine.
I have also tried nwchem-src-2014-01-28, and also fail.
Any help will be appreciated.
Youzhao Lan
The input file is:
echo
title "AIMD simulation of C4H6"
scratch_dir ./scratch
permanent_dir ./perm
start C4H6_MTD
geometry
C -1.2050000 -0.6250000 0.0000000
C -1.2050000 0.8950000 0.0000000
C 0.1260000 -0.7180000 0.0000000
C 0.3370000 0.7870000 0.0000000
H -1.9950000 -1.3620000 0.0000000
H -1.6340000 1.3550000 0.8900000
H -1.6340000 1.3550000 -0.8900000
H 0.8060000 -1.5570000 0.0000000
H 0.8260000 1.1830000 -0.8900000
H 0.8260000 1.1830000 0.8900000
end
nwpw
cutoff 30.0
mult 1
xc lda
lmbfgs
METADYNAMICS
BOND 1 2 W 0.0005 SIGMA 0.1
BOND 1 3 W 0.0005 SIGMA 0.1
BOND 2 4 W 0.0005 SIGMA 0.1
END
car-parrinello
time_step 5.0
fake_mass 600.0
loop 1 1000
xyz_filename c4h6-md.xyz
emotion_filename c4h6_energy.out
end
end
task pspw energy
task pspw car-parrinello
2014-02-18 10:54:18
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