Fatal error when running personal system
Hello all,
I recently installed Octopus on my local HPC and ran into an error. I managed to reproduce several tests under the tutorials (https://www.octopus-code.org/documentation/14/tutorial/) just fine, but when I move to a personal system I am met with the error:
\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* FATAL ERROR \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* \*\*\* Fatal Error (description follows) \*--------------------------------------------------------------------
* Node 0:
* Assertion "iend - istart + 1 \< huge(0_int32)"
* failed in line 267 of file "grid/mesh_init.F90".
* This should not happen and is likely a bug in the code.
* Please contact the developers and report how this occurred.
* You can open an issue on gitlab as described in Contributing.md.
---
I am unsure whether this is due to an incorrect complication or just a general bug that is related to my input or pseudopotentials (which were acquired from http://www.pseudo-dojo.org/). Any and all help in this matter is greatly appreciated.
My input is as follows:
CalculationMode = gs
PeriodicDimensions = 3
Spacing = 0.5
%LatticeVectors
15.6528997421 | 0.00000000000 | 0.0
-7.8264498711 | 13.5558088196 | 0.0
0.00000000000 | 0.00000000000 | 6.7005000114
%
%LatticeParameters
90 | 90 | 120
%
%Coordinates
"B" | 0.000000020 | 1.467551827 | 1.675125003
"B" | 6.555512905 | 12.822032928 | 1.675125003
"B" | -6.555512428 | 12.822032928 | 1.675125003
"B" | 7.826449394 | 12.088257790 | 5.025374889
"B" | 1.270937204 | 0.733775914 | 5.025374889
"B" | 14.381961823 | 0.733775914 | 5.025374889
"B" | 1.272894025 | 9.772110939 | 1.675125003
"B" | -1.272893786 | 9.772110939 | 1.675125003
"B" | -0.000000197 | 7.567394733 | 1.675125003
"B" | 6.553555489 | 3.783697367 | 5.025374889
"B" | 9.099343300 | 3.783697367 | 5.025374889
"B" | 7.826449394 | 5.988414288 | 5.025374889
"O" | 0.000000182 | 10.527711868 | 1.675125003
"O" | -1.290816188 | 8.291953087 | 1.675125003
"O" | 1.290816426 | 8.291953087 | 1.675125003
"O" | 7.826449871 | 3.028096676 | 5.025374889
"O" | 9.117266655 | 5.263855934 | 5.025374889
"O" | 6.535633564 | 5.263855934 | 5.025374889
"O" | 1.290190220 | 0.744891703 | 1.675125003
"O" | 14.362709999 | 0.744891703 | 1.675125003
"O" | 7.826450348 | 12.066025734 | 1.675125003
"O" | 6.536259174 | 12.810916901 | 5.025374889
"O" | -6.536259651 | 12.810916901 | 5.025374889
"O" | -0.000000030 | 1.489783406 | 5.025374889
"C" | 0.000000104 | 5.951813698 | 1.675125003
"C" | 2.672028780 | 10.579902649 | 1.675125003
"C" | -2.672028303 | 10.579902649 | 1.675125003
"C" | 7.826449394 | 7.603995800 | 5.025374889
"C" | 5.154421806 | 2.975906849 | 5.025374889
"C" | 10.498477936 | 2.975906849 | 5.025374889
"C" | -1.206055880 | 5.220613003 | 1.675125003
"C" | 1.205821157 | 3.807962179 | 1.675125003
"C" | 3.908294916 | 9.901027679 | 1.675125003
"C" | 3.925668240 | 12.696235657 | 1.675125003
"C" | -2.702238560 | 11.989977837 | 1.675125003
"C" | -5.131724834 | 10.607556343 | 1.675125003
"C" | 9.032505989 | 8.335196495 | 5.025374889
"C" | 6.620628834 | 9.747846603 | 5.025374889
"C" | 3.918155909 | 3.654781580 | 5.025374889
"C" | 3.900780439 | 0.859573841 | 5.025374889
"C" | 10.528688431 | 1.565831542 | 5.025374889
"C" | 12.958175659 | 2.948252916 | 5.025374889
"C" | 5.124211788 | 1.565831542 | 5.025374889
"C" | 2.694880962 | 2.948252916 | 5.025374889
"C" | 6.620394230 | 8.335196495 | 5.025374889
"C" | 9.032427788 | 9.747846603 | 5.025374889
"C" | 11.734744072 | 3.654781580 | 5.025374889
"C" | 11.752275467 | 0.859573841 | 5.025374889
"C" | 2.702239037 | 11.989977837 | 1.675125003
"C" | 5.131567955 | 10.607556343 | 1.675125003
"C" | 1.206055760 | 5.220613003 | 1.675125003
"C" | -1.205977559 | 3.807962179 | 1.675125003
"C" | -3.908294439 | 9.901027679 | 1.675125003
"C" | -3.925825834 | 12.696235657 | 1.675125003
"C" | -5.160369873 | 12.016547203 | 1.675125003
"C" | 0.000000021 | 3.078524113 | 1.675125003
"C" | 5.160369873 | 12.016547203 | 1.675125003
"C" | 12.986819267 | 1.539262056 | 5.025374889
"C" | 7.826449871 | 10.477284431 | 5.025374889
"C" | 2.666080236 | 1.539262056 | 5.025374889
"H" | -2.156421661 | 5.739665031 | 1.675125003
"H" | 2.155951738 | 3.287419319 | 1.675125003
"H" | 3.934043407 | 8.818325043 | 1.675125003
"H" | 11.727934837 | 0.223399743 | 1.675125003
"H" | -1.777386785 | 12.553492546 | 1.675125003
"H" | 9.595461845 | 10.044990540 | 1.675125003
"H" | 9.982872009 | 7.816143990 | 5.025374889
"H" | 5.670497894 | 10.268389702 | 5.025374889
"H" | 3.892406702 | 4.737483978 | 5.025374889
"H" | -3.901484966 | 13.332408905 | 5.025374889
"H" | 9.603837013 | 1.002316594 | 5.025374889
"H" | -1.769012332 | 3.510818958 | 5.025374889
"H" | 6.048906803 | 1.002316594 | 5.025374889
"H" | 1.769012570 | 3.510818958 | 5.025374889
"H" | 5.669871807 | 7.816143990 | 5.025374889
"H" | -5.670497417 | 10.268389702 | 5.025374889
"H" | 11.760336876 | 4.737483978 | 5.025374889
"H" | 3.901485443 | 13.332408905 | 5.025374889
"H" | 1.777543426 | 12.553492546 | 1.675125003
"H" | 6.057436943 | 10.044990540 | 1.675125003
"H" | 2.156578302 | 5.739665031 | 1.675125003
"H" | 13.496947289 | 3.287419319 | 1.675125003
"H" | -3.933887005 | 8.818325043 | 1.675125003
"H" | 3.924964190 | 0.223399743 | 1.675125003
%KPointsGrid
2 | 2 | 4
%
KPointsUseSymmetries = yes
Edited by Henri Menke