Compiling NWChem Advice....

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
As NWChem doesn't really use much MPI, but rather directly runs over ARMCI (GA network layer) that uses the IB API, I doubt it is MPI. Can you post the complete build environment (i.e., which environment variables have you set)?

Bert


Quote:Shenggangli Jul 21st 8:49 am
I doubt it is really due to the compiler problem. As indicated by the following output (NWChem built with Intel 10.1.025 and MKL 10.1 and MPICH), maybe it has something to with MPI. The same MPI library works for Molpro and other programs.

 
NWChem SCF Module
-----------------


                       WO3 1A1 C3v B3LYP/aug-cc-pVDZ(-PP)



 ao basis        = "ao basis"
functions = 123
atoms = 4
closed shells = 19
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./wo3.1a1.c3v.tddft.b3lyp.ad.movecs
use symmetry = T
symmetry adapt = T


Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O aug-cc-pVDZ 9 23 4s3p2d
W user specified 16 54 5s5p4d2f


     Symmetry analysis of basis
--------------------------

       a'         74
a" 49

p2_26088: p4_error: net_recv read: probable EOF on socket: 1
p4_26092: p4_error: net_recv read: probable EOF on socket: 1
p1_26087: p4_error: net_recv read: probable EOF on socket: 1
Last System Error Message from Task 0:: Inappropriate ioctl for device
rm_l_2_26091: (1.585938) net_send: could not write to fd=7, errno = 32
p3_26090: p4_error: net_recv read: probable EOF on socket: 1
rm_l_1_26089: (1.589844) net_send: could not write to fd=6, errno = 32
   p4_error: latest msg from perror: Bad file descriptor
rm_l_5_26096: (1.582031) net_send: could not write to fd=11, errno = 9
rm_l_5_26096: p4_error: net_send write: -1
rm_l_3_26093: (1.585938) net_send: could not write to fd=8, errno = 32
rm_l_4_26095: (1.585938) net_send: could not write to fd=9, errno = 32
[0] MPI Abort by user Aborting program !
0:Child process terminated prematurely, status=: 11
(rank:0 hostname:n13 pid:26015):ARMCI DASSERT fail. signaltrap.c:SigChldHandler():167 cond:0
[0] Aborting program!
p0_26015: p4_error: : 0
p3_26090: (7.585938) net_send: could not write to fd=8, errno = 32
p0_26015: (11.617188) net_send: could not write to fd=4, errno = 32
mpiexec: Warning: task 0 exited with status 1.

Quote:Shenggangli Jul 19th 2:09 am
We have. I will try some old versions of the Intel compilers. I will let you know what happenes.

Thanks.

Quote:Bert Jul 18th 8:59 pm
This clearly sounds like a compiler issue. I've seen others finding problems with the latest Intel compiler. Do you have access to another compiler (other then GNU that works), or Intel 10?

Bert



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


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