Dear developers,
After having compiled nwchem (version 6.5) on my computer with 8 cores(System: Red Hat Linux 7.0; compilators: gfortran, gcc; openmpi has been installed) I have tried to run some tests in order to make sure that package works correctly.
The water input:
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
task scf
The result of the launch is -75.983998 as it should be (I tried both sequential and parallel variants).
But when I try to run molecular dynamics tests (mpirun -np 2 nwchem benzene.nw), mache.nw or benzene.nw I get the following mistake:
Memory information
------------------
heap = 13107198 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Prepare Module
--------------
Force field
Directories used for fragment and segment files
Parameter files used to resolve force field parameters
PDB geometry benzene.pdb
Creating fragment for residue bnz
Fragment bnz
num name type link cntr grp pgrp charge polarizab
1 C1 0 6 0 1 1 0.000000 0.000000
2 H1 0 0 0 1 1 0.000000 0.000000
3 C2 0 6 0 1 1 0.000000 0.000000
4 H2 0 0 0 1 1 0.000000 0.000000
5 C3 0 6 0 1 1 0.000000 0.000000
6 H3 0 0 0 1 1 0.000000 0.000000
7 C4 0 6 0 1 1 0.000000 0.000000
8 H4 0 0 0 1 1 0.000000 0.000000
9 C5 0 6 0 1 1 0.000000 0.000000
10 H5 0 0 0 1 1 0.000000 0.000000
11 C6 0 6 0 1 1 0.000000 0.000000
12 H6 0 0 0 1 1 0.000000 0.000000
------------
total charge 0.000000
Connectivity
1- 2
1- 3
1- 11
3- 4
3- 5
5- 6
5- 7
7- 8
7- 9
9- 10
9- 11
11- 12
Created fragment bnz.frg_TMP
Unresolved atom types in fragment bnz
**********
* 0: pre_mkfrg failed 9999
**********
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 9999.
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.
0::Received an Error in Communication
mpirun has exited due to process rank 0 with PID 15271 on
node localhost.localdomain 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 (as reported here).
compilator: gfortran.
Please, tell me what's wrong.
Thank you in advance for your help.
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