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Fred Perras
Feb 11, 2021, 7:37:44 PM2/11/21
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Hi,
I am trying to geometry optimize a bis nitroxide compound using COSMO and I keep getting the "not enuf mem" error which crashed the calculation before it even starts. This error comes up also if I remove the ODFT keyword. Even if I give the job 800 GB of memory per core I get this error which tells me that this cannot possibly be a memory problem. I was hoping someone here might be able to shine some light on this problem and help me get this going. This is the current input file:
start TEKPol_opt
title "TEKPol_opt_1"
geometry units angstrom noautoz
C 13.65280 8.71850 2.24910
C 13.88270 9.99640 3.07580
C 14.84480 8.49760 1.30710
O 12.47470 8.72600 1.45490
O 13.66170 7.56930 3.10530
H 13.02240 10.18530 3.72510
H 14.71120 9.79040 3.76940
C 14.19940 11.28080 2.28520
C 15.18610 9.66780 0.37280
H 15.72480 8.25890 1.92290
H 14.66430 7.59150 0.71440
C 11.24800 8.59590 2.17280
C 12.51290 7.44000 3.93380
N 15.32310 10.96580 1.24430
C 14.77500 12.36710 3.25360
C 12.98530 11.89450 1.54870
C 14.17460 9.93490 -0.76690
C 16.59000 9.42980 -0.28380
C 11.22840 7.37480 3.10010
H 10.44530 8.52940 1.42910
H 11.07200 9.52080 2.73160
H 12.48530 8.26970 4.64940
H 12.64300 6.53080 4.52900
O 16.54877 11.75463 1.27802
C 10.01280 7.40880 4.04020
C 11.17610 6.07140 2.29080
H 10.29300 7.50490 5.09430
H 9.37580 8.27310 3.81770
O 9.17900 6.26590 3.89250
H 10.34020 6.06330 1.57870
H 12.09030 5.91770 1.70800
O 11.03900 4.96020 3.18630
C 9.84310 4.99800 3.94850
C 10.12970 4.62810 5.40770
C 8.82230 4.02040 3.37490
H 9.22450 4.85610 5.98900
H 10.89350 5.30730 5.80290
C 10.55270 3.16080 5.67650
C 9.20220 2.53310 3.44910
H 8.60420 4.31250 2.34110
H 7.87170 4.17410 3.90870
C 10.32000 2.84890 7.17900
C 12.02600 2.85560 5.33930
N 9.58710 2.21960 4.91520
C 7.92300 1.68990 3.17240
C 10.28950 2.08030 2.45340
O 10.02650 0.81040 5.02040
C 14.19520 8.88560 -1.88210
H 14.38470 10.91330 -1.21980
H 13.14860 9.98140 -0.41360
C 16.59180 8.37340 -1.39320
H 17.32800 9.12300 0.46810
H 16.95800 10.37360 -0.71020
C 15.59420 8.75850 -2.49070
H 13.47300 9.18040 -2.65400
H 13.85210 7.91810 -1.49400
H 16.35550 7.39370 -0.96210
H 17.60180 8.29330 -1.81440
C 15.57930 7.84890 -3.69880
H 15.89890 9.75370 -2.84720
C 15.65160 6.45390 -3.59900
C 15.41730 8.41590 -4.97320
C 15.32790 7.61200 -6.11040
C 15.39860 6.22750 -5.99390
C 15.56180 5.65020 -4.73920
H 15.76120 5.95990 -2.63900
H 15.31910 5.60260 -6.87980
H 15.59440 4.56750 -4.63630
H 15.34280 9.49320 -5.09200
H 15.18070 8.06230 -7.08650
C 11.96460 12.56910 2.47330
H 12.43160 11.14850 0.98400
H 13.33250 12.64160 0.82290
C 13.73330 13.02150 4.16770
H 15.25500 13.16120 2.66470
H 15.55860 11.94220 3.89400
C 12.61640 13.65870 3.33370
H 14.23570 13.77740 4.78400
H 13.32130 12.28170 4.86570
H 11.49410 11.80940 3.10800
H 11.16570 13.00170 1.85840
C 11.65910 14.48330 4.17470
H 13.07960 14.36830 2.63160
C 10.35810 14.07090 4.49820
C 12.07990 15.75060 4.62250
C 11.22120 16.58900 5.33710
C 9.49460 14.91880 5.20210
C 9.92270 16.17790 5.61630
H 8.47530 14.60400 5.41790
H 9.24390 16.83520 6.15410
H 13.08480 16.10480 4.40510
H 11.56030 17.56820 5.66440
H 9.97760 13.09620 4.20870
C 9.83200 2.21860 0.99290
H 10.54800 1.02740 2.62190
H 11.21850 2.63800 2.57280
C 7.42290 1.83060 1.73720
H 7.11510 1.97670 3.85840
H 8.11950 0.62670 3.36330
C 8.51390 1.46740 0.71770
H 10.61660 1.82820 0.33240
H 9.74300 3.28370 0.75790
H 7.05690 2.85010 1.56320
H 6.55080 1.17640 1.60710
C 7.95680 1.63060 -0.68520
H 8.74590 0.40000 0.84980
C 7.20510 0.58220 -1.24150
C 8.10520 2.80530 -1.43490
C 7.54540 2.91860 -2.70930
C 6.63420 0.69930 -2.51050
C 6.81070 1.86680 -3.24710
H 6.37720 1.96250 -4.23840
H 7.68350 3.83270 -3.28230
H 7.05360 -0.33830 -0.68430
H 6.05720 -0.12070 -2.92450
H 8.65270 3.66020 -1.05390
C 13.03440 3.50480 6.30370
H 12.28340 3.17390 4.32770
H 12.20850 1.77460 5.37170
C 11.30410 3.54580 8.11430
H 10.40480 1.77070 7.36260
H 9.29840 3.12400 7.47260
C 12.76550 3.16910 7.79070
H 13.04320 4.59240 6.16140
H 14.02680 3.14650 6.00710
H 11.03290 3.23680 9.12900
H 11.17190 4.63430 8.07510
C 13.77800 3.76870 8.77000
H 12.86120 2.07940 7.90330
C 15.10400 4.04340 8.39370
C 13.45400 3.95510 10.12840
C 14.39030 4.42930 11.05320
C 15.68480 4.71850 10.64640
C 16.04280 4.51710 9.31830
H 17.06900 4.70180 9.00950
H 16.42000 5.07600 11.36200
H 12.47070 3.71650 10.51720
H 14.10850 4.55590 12.09430
H 15.46200 3.86500 7.38540
end
basis spherical
H library 6-31g
C library 6-31g
N library 6-31g
O library 6-31g
end
driver
MAXITER 1000
end
scf
semidirect memsize 800000000000 filesize 0
end
dft
convergence energy .1e-06
xc pbe0
direct
iterations 1000
ODFT
end
cosmo
do_cosmo_smd true
solvent C2Cl4
end
set grid:eaf_size_in_dbl 8172185
task dft optimize
title "TEKPol_opt_1"
geometry units angstrom noautoz
C 13.65280 8.71850 2.24910
C 13.88270 9.99640 3.07580
C 14.84480 8.49760 1.30710
O 12.47470 8.72600 1.45490
O 13.66170 7.56930 3.10530
H 13.02240 10.18530 3.72510
H 14.71120 9.79040 3.76940
C 14.19940 11.28080 2.28520
C 15.18610 9.66780 0.37280
H 15.72480 8.25890 1.92290
H 14.66430 7.59150 0.71440
C 11.24800 8.59590 2.17280
C 12.51290 7.44000 3.93380
N 15.32310 10.96580 1.24430
C 14.77500 12.36710 3.25360
C 12.98530 11.89450 1.54870
C 14.17460 9.93490 -0.76690
C 16.59000 9.42980 -0.28380
C 11.22840 7.37480 3.10010
H 10.44530 8.52940 1.42910
H 11.07200 9.52080 2.73160
H 12.48530 8.26970 4.64940
H 12.64300 6.53080 4.52900
O 16.54877 11.75463 1.27802
C 10.01280 7.40880 4.04020
C 11.17610 6.07140 2.29080
H 10.29300 7.50490 5.09430
H 9.37580 8.27310 3.81770
O 9.17900 6.26590 3.89250
H 10.34020 6.06330 1.57870
H 12.09030 5.91770 1.70800
O 11.03900 4.96020 3.18630
C 9.84310 4.99800 3.94850
C 10.12970 4.62810 5.40770
C 8.82230 4.02040 3.37490
H 9.22450 4.85610 5.98900
H 10.89350 5.30730 5.80290
C 10.55270 3.16080 5.67650
C 9.20220 2.53310 3.44910
H 8.60420 4.31250 2.34110
H 7.87170 4.17410 3.90870
C 10.32000 2.84890 7.17900
C 12.02600 2.85560 5.33930
N 9.58710 2.21960 4.91520
C 7.92300 1.68990 3.17240
C 10.28950 2.08030 2.45340
O 10.02650 0.81040 5.02040
C 14.19520 8.88560 -1.88210
H 14.38470 10.91330 -1.21980
H 13.14860 9.98140 -0.41360
C 16.59180 8.37340 -1.39320
H 17.32800 9.12300 0.46810
H 16.95800 10.37360 -0.71020
C 15.59420 8.75850 -2.49070
H 13.47300 9.18040 -2.65400
H 13.85210 7.91810 -1.49400
H 16.35550 7.39370 -0.96210
H 17.60180 8.29330 -1.81440
C 15.57930 7.84890 -3.69880
H 15.89890 9.75370 -2.84720
C 15.65160 6.45390 -3.59900
C 15.41730 8.41590 -4.97320
C 15.32790 7.61200 -6.11040
C 15.39860 6.22750 -5.99390
C 15.56180 5.65020 -4.73920
H 15.76120 5.95990 -2.63900
H 15.31910 5.60260 -6.87980
H 15.59440 4.56750 -4.63630
H 15.34280 9.49320 -5.09200
H 15.18070 8.06230 -7.08650
C 11.96460 12.56910 2.47330
H 12.43160 11.14850 0.98400
H 13.33250 12.64160 0.82290
C 13.73330 13.02150 4.16770
H 15.25500 13.16120 2.66470
H 15.55860 11.94220 3.89400
C 12.61640 13.65870 3.33370
H 14.23570 13.77740 4.78400
H 13.32130 12.28170 4.86570
H 11.49410 11.80940 3.10800
H 11.16570 13.00170 1.85840
C 11.65910 14.48330 4.17470
H 13.07960 14.36830 2.63160
C 10.35810 14.07090 4.49820
C 12.07990 15.75060 4.62250
C 11.22120 16.58900 5.33710
C 9.49460 14.91880 5.20210
C 9.92270 16.17790 5.61630
H 8.47530 14.60400 5.41790
H 9.24390 16.83520 6.15410
H 13.08480 16.10480 4.40510
H 11.56030 17.56820 5.66440
H 9.97760 13.09620 4.20870
C 9.83200 2.21860 0.99290
H 10.54800 1.02740 2.62190
H 11.21850 2.63800 2.57280
C 7.42290 1.83060 1.73720
H 7.11510 1.97670 3.85840
H 8.11950 0.62670 3.36330
C 8.51390 1.46740 0.71770
H 10.61660 1.82820 0.33240
H 9.74300 3.28370 0.75790
H 7.05690 2.85010 1.56320
H 6.55080 1.17640 1.60710
C 7.95680 1.63060 -0.68520
H 8.74590 0.40000 0.84980
C 7.20510 0.58220 -1.24150
C 8.10520 2.80530 -1.43490
C 7.54540 2.91860 -2.70930
C 6.63420 0.69930 -2.51050
C 6.81070 1.86680 -3.24710
H 6.37720 1.96250 -4.23840
H 7.68350 3.83270 -3.28230
H 7.05360 -0.33830 -0.68430
H 6.05720 -0.12070 -2.92450
H 8.65270 3.66020 -1.05390
C 13.03440 3.50480 6.30370
H 12.28340 3.17390 4.32770
H 12.20850 1.77460 5.37170
C 11.30410 3.54580 8.11430
H 10.40480 1.77070 7.36260
H 9.29840 3.12400 7.47260
C 12.76550 3.16910 7.79070
H 13.04320 4.59240 6.16140
H 14.02680 3.14650 6.00710
H 11.03290 3.23680 9.12900
H 11.17190 4.63430 8.07510
C 13.77800 3.76870 8.77000
H 12.86120 2.07940 7.90330
C 15.10400 4.04340 8.39370
C 13.45400 3.95510 10.12840
C 14.39030 4.42930 11.05320
C 15.68480 4.71850 10.64640
C 16.04280 4.51710 9.31830
H 17.06900 4.70180 9.00950
H 16.42000 5.07600 11.36200
H 12.47070 3.71650 10.51720
H 14.10850 4.55590 12.09430
H 15.46200 3.86500 7.38540
end
basis spherical
H library 6-31g
C library 6-31g
N library 6-31g
O library 6-31g
end
driver
MAXITER 1000
end
scf
semidirect memsize 800000000000 filesize 0
end
dft
convergence energy .1e-06
xc pbe0
direct
iterations 1000
ODFT
end
cosmo
do_cosmo_smd true
solvent C2Cl4
end
set grid:eaf_size_in_dbl 8172185
task dft optimize
Fred Perras
Edoardo Aprà
Feb 11, 2021, 8:48:54 PM2/11/21
to NWChem Forum
Add a memory line at the beginning of the input file
start TEKPol_opt
title "TEKPol_opt_1"
title "TEKPol_opt_1"
memory stack 1100 mb heap 50 mb global 450 mb
Fred Perras
Feb 12, 2021, 10:51:09 AM2/12/21
to NWChem Forum
Hi Edoardo,
That seems to have done the trick. Thank you for answering a question that, in hind sight, had a pretty obvious fix.
Fred
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