How to generate an output file during a parallel run on MAC OS X

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We know something similar to nwchem input.nw >& input.out can generate the output
during a sequential run, but "mpirun -np 8 $NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem input.nw" in some cases only generates the output in the bash. Adding ">& input.out" does not work.
Some files like .movecs are not readable.
    Thanks for your advice.
Edited On 7:02:30 PM PDT - Sat, Oct 18th 2014 by Xiongyan21

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Test h2o-bhlyp can generate it by adding ">input.out".

Forum Regular
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Posts 283
Test h2o-bhlyp can generate it by adding ">input.out".
Edited On 3:18:54 AM PDT - Mon, Oct 20th 2014 by Xiongyan21

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NWchem running but writing output file
Dear NWchem Users,
I am struggling with NWchem from quite some time. I am running geometry optimization. Optimization starts but later on it does not write anything. Request your kind suggestions in this regard.

Input file:
memory total 30000 mb
title "3AT_optimization"
echo

charge 0.0


geometry units angstroms autoz
C 6.758805208 8.123351888 6.606612876
N 7.578223215 6.859068504 6.601678712
C 9.010622591 7.323779837 6.748209163
N 9.078534651 8.834332720 6.841601286
N 7.678398410 9.305913688 6.752205687
N 10.20933625 6.406753765 6.794948164
H 5.623684001 8.175834267 6.515023452
H 7.356363638 10.36763391 6.786729134
H 10.07081816 5.308050517 6.719303848
H 11.22900271 6.831359625 6.90475324
end

basis
* library 6-311++G**
end

dft
grid xfine
iterations 100
xc b3lyp
direct
vectors output opt.movecs
print "final vector analysis"
print "intermediate evals"
end

driver
maxiter 100
xyz
end

task dft optimize

dplot
 TITLE HOMO
vectors opt.movecs
LimitXYZ
-30 30 100
-30 30 100
-30 30 100
spin total
gaussian
orbitals view
1
22
output HOMO
end

task dplot

dplot
 TITLE LUMO
vectors opt.movecs
LimitXYZ
-30 30 100
-30 30 100
-30 30 100
spin total
gaussian
orbitals view
1
23
output LUMO
end

task dplot




Output last part:



         Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.

                   Damping( 0%)  Levelshifting(0.5)       DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 100 iters 100 iters


     Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08


     Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies:        -294.56938048

     Non-variational initial energy
------------------------------

Total energy =    -296.295872
1-e energy = -807.738837
2-e energy = 305.520930
HOMO = -0.209265
LUMO = -0.000630


     Symmetry analysis of molecular orbitals - initial
-------------------------------------------------

 Numbering of irreducible representations: 

    1 a'          2 a"      

 Orbital symmetries:

    1 a'          2 a'          3 a'          4 a'          5 a'      
6 a' 7 a' 8 a' 9 a' 10 a'
11 a' 12 a' 13 a' 14 a' 15 a'
16 a" 17 a' 18 a' 19 a" 20 a'
21 a" 22 a" 23 a" 24 a' 25 a'
26 a' 27 a" 28 a' 29 a' 30 a'
31 a" 32 a'

  Time after variat. SCF:      6.1
Time prior to 1st pass: 6.1
Regards,
Dharmendra


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