Hi Edoapra,
Thanks for the reply.
I tried changing the memory line. When I tried with cgmin, I ended up with the following error:
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 100
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
Warning: symmetry breaking in RKS: 8.796349102936932E-003
Grid_pts file = ./Si_3x3x3_pc3_QC_scratch.gridpts.000
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 2 Max. recs in file = 1190114
Grid integrated density: 710.484612527022
Requested integration accuracy: 0.10E-05
552: error ival=4
(rank:552 hostname:comet-23-29.sdsc.edu pid:32385):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
720: error ival=4
(rank:720 hostname:comet-23-67.sdsc.edu pid:20489):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
0: error ival=4
(rank:0 hostname:comet-05-40.sdsc.edu pid:5030):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
Last System Error Message from Task 552:: Cannot allocate memory
Last System Error Message from Task 720:: Cannot allocate memory
Last System Error Message from Task 0:: Cannot allocate memory
[cli_552]: aborting job:
application called MPI_Abort(comm=0x84000007, 1) - process 552
[cli_720]: aborting job:
application called MPI_Abort(comm=0x84000007, 1) - process 720
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, 1) - process 0
[proxy:0:22@comet-23-09.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:22@comet-23-09.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): [proxy:0:37@comet-29-30.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:37@comet-29-30.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:37@comet-29-30.sdsc.edu] [proxy:0:15@comet-17-35.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:15@comet-17-35.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:15@comet-17-35.sdsc.edu] [proxy:0:2@comet-05-61.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:2@comet-05-61.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:16@comet-17-37.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:16@comet-17-37.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
Upon using diis the energies and densities diverge:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76044.5016773451 -4.92D+05 4.84D+01 1.30D+04 4179.5
Grid integrated density: 434691.658237290860
Requested integration accuracy: 0.10E-05
sigma= .10D-02 eFermi= 0.06909 T*S= -3.60E-03 nel(1)= 3920.00 nel(
d= 0,ls=0.0,diis 2****************** -1.12D+06 1.98D-03 1.63D+09 6614.6
Grid integrated density: 434698.882554728945
Requested integration accuracy: 0.10E-05
sigma= .10D-02 eFermi= 0.06909 T*S= -3.60E-03 nel(1)= 3920.00 nel(
d= 0,ls=0.0,diis 3****************** -2.30D+01 1.33D-03 1.63D+09 9043.2
I'm using a medium grid. The grid integrated density should be close to 3920 but it's off by two orders of magnitude.
What would be your suggestion to make cgmin work or diis converge?
Regards,
Bikash
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