Hi users,
I am running scf calculation with B3LYP/cc-pvtz. job ends abruptly after 6 iterations.
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2213.9715078291 -8.41D+03 3.90D-03 1.04D+01 2734.6
d= 0,ls=0.0,diis 2 -2213.5586821483 4.13D-01 2.10D-03 1.84D+01 4017.2
d= 0,ls=0.0,diis 3 -2215.1492051354 -1.59D+00 4.64D-04 5.20D-01 5300.0
d= 0,ls=0.0,diis 4 -2215.1882090985 -3.90D-02 1.32D-04 9.59D-02 6584.5
d= 0,ls=0.0,diis 5 -2215.1973602169 -9.15D-03 5.31D-05 5.11D-03 7889.0
Resetting Diis
d= 0,ls=0.0,diis 6 -2215.1977626980 -4.02D-04 2.39D-05 2.10D-03 9194.5
0: error ival=4
(rank:0 hostname:node19.local pid:12786):ARMCI DASSERT fail. ../../ga-5-2/armci/src/devices/openib/openib.c:armci_call_data_server():2189 cond:(pdscr->status==IBV_WC_SUCCESS)
rank 0 in job 1 node19.local_60513 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
how should we fix this?
Thanks
Karteek Kumar
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