Dear All
I am trying to run NWChem 6.0 (binary version) in parallel but I get the error which is pasted below. Gfortran, gcc, g++, mpif90, mpicc, mpiCC, lapack, atlas, and fftws works well in my system even so when I run NWChem 6.0 by this command: "mpirun -np 3 nwchem h2o_scf.nw &>A.out" I get the error that I have mentioned. Many thanks for your help in advance.
Best Wishes
Masoud Nahali
Sharif University of Technology
error: :
rtdb_seq_next: name too small, need=65536, got=256
Last System Error Message from Task 0:: Inappropriate ioctl for device
0: ARMCI aborting 0 (0).
system error message: Inappropriate ioctl for device
warning:::::::::::::: from_compile
NWCHEM_BASIS_LIBRARY is: </home/d3y133/nwchem-releases/nwchem-6.0-linux/src/basis/libraries/>
but file does not exist or you do not have access to it !
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
3 S 3.60000000E-02 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 S 8.45000000E-02 1.000000
7 P 8.45000000E-02 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31++g 3 3 3s
O 6-31++g 7 13 4s3p
------------------------------------------------------------------------
rtdb_clean: failed deleting existing entry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
18: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
0:0:rtdb_clean: failed deleting existing entry:: 0
(rank:0 hostname:barfi pid:12399):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
input:
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 1.0 0.0
end
basis
H library 6-31++g file /home/barfi/nwchem/bin/libraries/
O library 6-31++g file /home/barfi/nwchem/bin/libraries/
end
dft
iterations 100
print kinetic_energy
xc xtpss03 ctpss03
decomp
end
task dft optimize
end
|
