Problem in running NWChem.

From NWChem

Viewed 331 times, With a total of 3 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 10
Posts 15
Hi,

I installed NWChem-6.6. When I run any input file I get the following error-

0:texas: nerror called:Received an Error in Communication


MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Can anyone please help me why I get this error?


Thanking You,
Bikash Patra.

Forum Vet
Threads 7
Posts 1355
Input file
Could you please provide the input file you are using and post a larger portion of your error/output file?
Edited On 10:35:44 AM PST - Tue, Feb 28th 2017 by Edoapra

Clicked A Few Times
Threads 10
Posts 15
This is my input file-
START O
TITLE "Oxygen"
GEOMETRY
O 0 0 0
END
BASIS SPHERICAL
  O LIBRARY AUG-CC-PVDZ
END

DFT
XC becke88
MULT 3
END
TASK DFT

This is the output I get-
Oxygen
------

Scaling coordinates for geometry "geometry" by  1.889725989
(inverse scale = 0.529177249)



                            Geometry "geometry" -> ""
-------------------------

Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

 No.       Tag          Charge          X              Y              Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.00000000

     Atomic Mass 
-----------

     O                 15.994910


Effective nuclear repulsion energy (a.u.)       0.0000000000

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000


           XYZ format geometry
-------------------
1
geometry
O 0.00000000 0.00000000 0.00000000

                     Basis "ao basis" -> "" (spherical)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.17200000E+04 0.000710
1 S 1.75900000E+03 0.005470
1 S 4.00800000E+02 0.027837
1 S 1.13700000E+02 0.104800
1 S 3.70300000E+01 0.283062
1 S 1.32700000E+01 0.448719
1 S 5.02500000E+00 0.270952
1 S 1.01300000E+00 0.015458

 2 S  1.17200000E+04 -0.000160
2 S 1.75900000E+03 -0.001263
2 S 4.00800000E+02 -0.006267
2 S 1.13700000E+02 -0.025716
2 S 3.70300000E+01 -0.070924
2 S 1.32700000E+01 -0.165411
2 S 5.02500000E+00 -0.116955
2 S 1.01300000E+00 0.557368

 3 S  3.02300000E-01  1.000000

 4 S  7.89600000E-02  1.000000

 5 P  1.77000000E+01  0.043018
5 P 3.85400000E+00 0.228913
5 P 1.04600000E+00 0.508728

 6 P  2.75300000E-01  1.000000

 7 P  6.85600000E-02  1.000000

 8 D  1.18500000E+00  1.000000

 9 D  3.32000000E-01  1.000000



Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O AUG-CC-PVDZ 9 23 4s3p2d



                                NWChem DFT Module
-----------------


                                     Oxygen




Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O AUG-CC-PVDZ 9 23 4s3p2d


 Caching 1-el integrals 

           General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms  : 1
No. of electrons : 8
Alpha electrons : 5
Beta electrons : 3
Charge  : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 23
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04

             XC Information
--------------
Becke 1988 Exchange Functional 1.000

            Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 6.0 434
Grid pruning is: on
Number of quadrature shells: 49
Spatial weights used: Erf1

         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 30 iters 30 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:         -74.76681469
from getmem: mem. needed= 189886 , mem. available= 189091
Error no. 1 in getmem memory overflow : call no., amount requested : 85 45960
------------------------------------------------------------------------
texas: nerror called 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
18: TASK DFT
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                                                                                                                
0:texas: nerror called:Received an Error in Communication


MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Edited On 9:15:07 PM PST - Wed, Mar 1st 2017 by Bikash Patra

Forum Vet
Threads 7
Posts 1355
Have you applied the patches listed at
http://www.nwchem-sw.org/index.php/Download#Patches_for_the_27746_revision_of_NWChem_6.6
?


Forum >> NWChem's corner >> Compiling NWChem



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC