Dear NWChem community,
I am trying to perform a RI-MP2 calculation on a rather large molecule with aug-cc-dz basis set.
However, the calculation ends with the error message 0: error ival=4
Does anyone has an idea what is going wrong here?
here is my input deck
title "zr4_m2_td rimp2"
restart zr4_m2_rimp2
memory stack 2000 heap 2000 global 4000 mb
SCRATCH_DIR /global/lv70279/jkreutze/scr/admin
charge 1
scf
print high
maxiter 100
direct
SINGLET
end
mp2
freeze 0
end
geometry
Geometry in xyz
end
basis
basis sets from EMSL
end
task rimp2 energy
and the last part of the output:
RI integral approximation: 'V'
Threshold for Schwarz screening: 1.000E-09
Smallest eigenvalue retained in fit 1.000E-08
Base file name for MO integrals 'mo3cint'
Type of storage for MO integrals 'EAF library'
Transformation block size 203, requiring 1 integral passes.
XForm_3cInts: Completed 1: 203 pass. @Thu Jul 12 11:17:59 2012
Energy evaluation using block sizes 203 29
0: error ival=10
(rank:0 hostname:r08n35.gb pid:23493):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
32: error ival=4
(rank:32 hostname:r01n21.gb pid:25604):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
8: error ival=10
(rank:8 hostname:r08n41.gb pid:2670):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)
"zr4_m2_rimp2.out" [readonly] 27163L, 1590822C
Since the SCF finishes normally and the error occures after starting the MP2 part i assumer an error related to the provided memory for the MP2 calculation.
Hace i set the memory in the input deck (stack, heap, global etc.) correctly?
I would really appreciate your help in this matter,
kind regards
johannes