Dear Manuel,
thanks again for providing some guidance on this calculation. I did
what you suggested, and the HF run appears to converge
1 OT CG 0.15E+00 1241.8 0.00004886 -6103.3087142795
-6.10E+03
however cube files for orbitals are full on NaN, not the density cube
though. Furthermore I get at the end of the output something that I
hadn't seen before on any dft calculations. Part of the output
follows:
-------------------------------------------------------------------------------
-
-
- T I M I N
G -
-
-
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME
TOTAL TIME
AVERAGE MAXIMUM
AVERAGE MAXIMUM
CP2K 1 1.0 0.223 0.325
1305.554 1305.638
qs_energies_scf 1 2.0 0.000 0.001
1301.807 1301.899
scf_env_do_scf 1 3.0 0.000 0.000
1243.079 1243.128
init_scf_loop 1 4.0 0.000 0.000
1241.378 1241.400
qs_ks_update_qs_env 2 5.0 0.000 0.000
1240.934 1240.956
qs_ks_build_kohn_sham_matrix 1 6.0 0.004 0.017
1240.932 1240.954
integrate_four_center 1 7.0 143.888 246.392
1238.092 1238.114
integrate_four_center_main 1 8.0 0.000 0.001
1068.609 1211.585
integrate_four_center_bin 64 9.0 1068.608 1211.585
1068.608 1211.585
scf_post_calculation_gpw 1 3.0 0.047 0.049
55.556 55.600
ot_eigensolver 1 4.0 0.010 0.012
43.961 43.963
dbcsr_sm_fm_multiply 304 5.0 0.031 0.036
43.093 43.389
dbcsr_sm_sm_multiply 304 6.0 0.038 0.045
41.428 41.557
dbcsr_mult_e_ec_m_rma 304 7.0 38.174 38.293
38.197 38.306
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2009-11-17
05:26:51.494
***** ** *** *** ** PROGRAM RAN
ON node014
** **** ****** PROGRAM RAN
BY claudiom
***** ** ** ** ** PROGRAM PROCESS
ID 11756
**** ** ******* ** PROGRAM STOPPED IN /home/claudiom/snapshots/
cp2k/mmim-cl
/b3lyp/neutral
Remaining memory: 80 bytes at 00000000375ad338 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at Remaining memory: 80 bytes at
0000000035dd0d98 allocated at line 1806 of /raid/home/claudiom/src/
cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000359e0eb8 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
0000000034c0f9a8Remaining memory: 80 bytes at 0000000034853078
allocated at line 1808 of /raid/home/claudiom/src/cp2k/makefiles/../
src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000347705e8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 000000003466da98 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000036afd98 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000344fc578 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 000000000472d9c8 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000047211d8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 000000000469c168 allocated at line
allocated at line 1808 of /raid/home/claudiom/src/cp2k/makefiles/../
src/dbcsr_util.F1806 of /raid/home/claudiom/src/cp2k/makefiles/../src/
dbcs\
r_util.F
Remaining memory: 80 bytes at 00000000046ab708 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000048116f8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80
bytes at 00000000047d4938 allocated at line 1806 of /raid/home/
claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: Remaining memory: 80 bytes at 00000000047d4308
allocated at line 1808 of /raid/home/claudiom/src/cp2k/makefiles/../
src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000047d0158 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
80Remaining memory: 80 bytes at 0000000004812368 allocated at line
1808 of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 0000000004813718 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: bytes at 80 bytes at 000000000484e8d8 allocated at
line 1806 of /raid/home/claudiom/src/cp2k/makefiles/../src/
dbcsr_util.F
Remaining memory: 80 bytes at 0000000004819838 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/
dbcsr_util.F00000000346ce238
Remaining memory: 80 bytes at 00000000048184a8 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000048146e8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000344fc278 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
allocated at line
Remaining memory: 80 bytes at 000000003455bbd8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000345270e8 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 0000000034527f18 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
... More segments remain
1806 of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 000000003469e8b8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 000000000490fea8 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 0000000004897f28 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 0000000004890c18 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 000000000473b218 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 00000000031fe748 allocated at line 1808
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 0000000004712328 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
Remaining memory: 80 bytes at 0000000004719fd8 allocated at line 1806
of /raid/home/claudiom/src/cp2k/makefiles/../src/dbcsr_util.F
and many more lines of memory complaints... Any ideas on how to
overcome this are really welcome.
Thanks,
Claudio