Dears
I am optimizing the unit cell of maghemite and after their first cycle of convergence this falls and the following message is displayed
forrtl: severe (64): input conversion error, unit 11, file /home/yenner/NWChem/runnw/../permanent/Fe.psp
Image PC Routine Line Source
nwchem 0000000003100AAD Unknown Unknown Unknown
nwchem 00000000030FF5B5 Unknown Unknown Unknown
nwchem 0000000003094E59 Unknown Unknown Unknown
nwchem 000000000303FA4D Unknown Unknown Unknown
nwchem 000000000303F29A Unknown Unknown Unknown
nwchem 000000000306E90E Unknown Unknown Unknown
nwchem 000000000306C4F8 Unknown Unknown Unknown
nwchem 00000000011EED17 Unknown Unknown Unknown
libc.so.6 0000003DBE61ECDD Unknown Unknown Unknown
nwchem 00000000004F2709 Unknown Unknown Unknown
Last System Error Message from Task 3:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
Last System Error Message from Task 4:: Numerical result out of range
mpirun has exited due to process rank 0 with PID 3407 on
node compute-0-7.local exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun
The run input is it:
start opt-maghemite_P4332-Cvejic_unitcell-05
permanent_dir ../permanent
scratch_dir ../scratch
memory 1500 mb
echo
geometry nocenter noautosym noautoz print
system crystal
lat_a 8.5661
lat_b 8.5661
lat_b 8.5661
alpha 90.0
beta 90.0
gamma 90.0
end
symmetry P4_332
Fe 0.62500 0.62500 0.62500
Fe -0.00440 -0.00440 -0.00440
Fe 0.12500 0.36690 0.88310
O 0.38710 0.38710 0.38710
O 0.38710 0.87360 0.88190
end
set nwpw:cif_filename maghemite
charge 0
-
nwpw
xc pbe96
odft
mult 1
ewald_ncut 8
ewald_rcut 3.0
lmbfgs
cutoff 15
loop 10 100
pseudopotentials
Fe library HGH_LDA
O library HGH_LDA
end
end
driver
loose
clear
maxiter 500
xyz
end
set includestress .true. # tell driver to optimize unit cell
set includelattice .true.
task pspw optimize ignore
Greetings and I hope your help
Yenner
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