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Memory Estimates 30 GB Off #1361

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JonathonMisiewicz opened this Issue Nov 17, 2018 · 0 comments

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JonathonMisiewicz commented Nov 17, 2018

Oh, the things you find on the forums!

User reported a segfault in a SAPT2 computation. I attempted to run the input file they provided, in serial.

memory 100 gb

molecule AP_BMIMBF4
{
0 1
C 2.71424 3.35160 2.17047
C 2.61539 3.07721 0.69258
C 3.27155 1.81549 0.13150
C 3.01216 0.53303 0.90532
C 3.45716 -0.78046 0.26355
C 3.05053 -0.99330 -1.18650
C 3.20741 -2.40360 -1.74586
C 2.55026 -3.52443 -0.96032
F 3.17228 4.13514 -0.00592
F 1.27554 3.06932 0.32664
F 3.66787 0.59838 2.12267
F 1.67182 0.43073 1.22024
F 3.82500 -0.17529 -1.99644
F 1.75160 -0.57213 -1.38634
F 3.25533 -3.78096 0.19399
F 1.27730 -3.18683 -0.58308
H 2.25306 4.32050 2.37079
H 3.76241 3.37061 2.47326
H 2.19469 2.57073 2.72526
H 4.35180 1.97066 0.10411
H 2.92157 1.70418 -0.89385
H 4.54579 -0.84429 0.31346
H 3.04476 -1.57689 0.88214
H 4.27328 -2.63006 -1.82364
H 2.78870 -2.38708 -2.75512
H 2.50060 -4.45608 -1.52780
--
0 1
C -3.87349 2.91061 -1.65876
N -2.75856 1.99410 -1.41455
C -1.50263 2.33407 -0.94691
C -0.83120 1.17172 -0.73344
C -2.84151 0.66484 -1.47790
N -1.68346 0.14262 -1.07953
C -1.46679 -1.28577 -0.78728
C -1.38542 -1.51827 0.72247
C -1.59684 -2.99357 1.06458
C -1.46598 -3.24276 2.56923
H -3.87594 3.66326 -0.86989
H -3.76218 3.38868 -2.63477
H -4.79884 2.33892 -1.60023
H -1.20045 3.35521 -0.79404
H 0.15181 0.98994 -0.34830
H -3.72834 0.10789 -1.72147
H -0.55449 -1.60196 -1.29485
H -2.32462 -1.81798 -1.19641
H -0.41387 -1.17340 1.09480
H -2.16763 -0.92438 1.19970
H -0.87575 -3.61428 0.52075
H -2.59984 -3.27619 0.72873
H -0.46552 -2.96983 2.92459
H -2.19613 -2.64103 3.11964
H -1.63860 -4.29508 2.81528
B -4.99249 -0.20013 0.53015
F -4.36607 -1.36290 -0.02014
F -5.60912 0.50296 -0.55477
F -3.96502 0.63394 1.05703
F -5.91416 -0.53978 1.49939

units angstrom
no_reorient
symmetry c1
}

set{ basis 6-311+G(d,p)
scf_type df

 DF_BASIS_SAPT 6-311+G(d,p)
 SAPT_DFT_FUNCTIONAL B3LYP-D

}
energy('sapt2', molecule=AP_BMIMBF4)

I received an error message that I ran out of memory. The output file indicates failure occurred during the SAPT2 part, which reported Estimated memory usage: 64566.6 MB. Its estimate is off by at least 30 GB, which is not good.

The user didn't specify the version they were using beyond conda, but I observed this on 1.3a2.dev122.

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