When executing the verbatim SODFT tutorial example with NWChem 6.1, I receive the following errors in the output:
Job information
---------------
hostname = taub504
program = /home/davis68/bin/nwchem-6.1
date = Wed Jun 6 07:26:20 2012
compiled = Mon_Feb_06_18:44:22_2012
source = /home/davis68/nwchem/nwchem-6.1/
nwchem branch = 6.1
input = ./sodft.nw
prefix = uo2_sodft.
data base = ./uo2_sodft.db
status = startup
nproc = 288
time left = -1s
Memory information
------------------
heap = 8388609 doubles = 64.0 Mbytes
stack = 8388609 doubles = 64.0 Mbytes
global = 16777216 doubles = 128.0 Mbytes (distinct from heap & stack)
total = 33554434 doubles = 256.0 Mbytes
verify = yes
hardfail = no
...
xc_inp: hfexch multiplicative factor not found.
NWChem DFT Module
-----------------
WARNING: CD fitting not compatible with spinorbit
WARNING: disabling CD fitting
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
...
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-10
** On entry to DGEMM parameter number 3 had an illegal value
------------------------------------------------------------------------
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
121: task sodft
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:pnga_matmul:ga_matmul_irreg:xerbla:double: lapack error:: 911
(rank:0 hostname:taub504 pid:30560):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: No such file or directory
application called MPI_Abort(comm=0x84000005, 911) - process 0
Last System Error Message from Task 1:: Numerical result out of range
...
The ARMCI DASSERT error would incline me towards concluding that it's a memory issue, but the basis set errors prior to that are disturbing as well. Why would this provided basis set fail in 6.1?
|