I am trying to understand an error message related to memory specification for larger calculations in Molpro2020.2. In this specific case, it is a CCSD(T)-F12a/VDZ-F12 single point calculation on an open-shell C6H14NO5 system, but I have experienced similar errors for other systems.
For simplicity, I specify my memory using "-M 48g", providing what I think should be plenty of memory for the job. And I allow the calculation 400 GB of RAM on my cluster.
However, at the top of my Molpro output file, much less memory seems to be specified, as shown below. Does anyone know why this happens?
My calculation fails with the error message below related to memory, but it is different from the memory error messages I have been used to seeing in Molpro 2012. Does this error message relate to insufficient memory for Global Arrays? In that case, I could possibly circumvent it by manually dividing the available memory between Molpro and GA, but I thought that not having to do that was the advantage of using "-M" to specify memory? I'm writing the submission script for my whole group and thus wanted it to be as general as possible.
Kristian H. Møller
PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010
Basis set AUG-CC-PVDZ/JKFIT generated. Number of basis functions: 1480
Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 1100
Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1186
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 12 ( 12 )
Number of closed-shell orbitals: 36 ( 36 )
Number of active orbitals: 1 ( 1 )
Number of external orbitals: 437 ( 437 )
= = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = =
Memory manager status, default implementation STACK
Heap status: 39 entries, memory used=88985 doubles
Type Address Size Rank Bounds
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
double 36E9D040 1369 1 1:1369
double 36E9A570 1369 1 1:1369
double 36E97AA0 1369 1 1:1369
double 36E94FD0 1369 1 1:1369
double 36E92500 1369 1 1:1369
double 36E8FA30 1369 1 1:1369
integer 36E8A490 2738 1 1:2738
integer 36E84EF0 2738 1 1:2738
integer 36E82420 1369 1 1:1369
integer 36E7F950 1369 1 1:1369
integer 36E7CE80 1369 1 1:1369
integer 36E7A3B0 1369 1 1:1369
integer 36E778E0 1369 1 1:1369
integer 36E74E10 1369 1 1:1369
integer 36E72340 1369 1 1:1369
integer 36E6F870 1369 1 1:1369
integer 36E6CDA0 1369 1 1:1369
integer 36E6A2D0 1369 1 1:1369
integer 36E67800 1369 1 1:1369
integer 36E64D30 1369 1 1:1369
integer 36E62260 1369 1 1:1369
integer 36E5F790 1369 1 1:1369
integer 36E5CCC0 1369 1 1:1369
integer 36E5A1F0 1369 1 1:1369
integer 36E57720 1369 1 1:1369
integer 36E54C50 1369 1 1:1369
integer 36E52180 1369 1 1:1369
integer 36E4F6B0 1369 1 1:1369
integer 36E4CBE0 1369 1 1:1369
integer 36E4A110 1369 1 1:1369
integer 3605B250 1369 1 1:1369
integer 36058780 1369 1 1:1369
integer 36D53B20 1369 1 1:1369
integer 36E3CB20 6845 2 1:5 1:1369
integer 36E2F530 6845 2 1:5 1:1369
integer 36E21F40 6845 2 1:5 1:1369
integer 36E14950 6845 2 1:5 1:1369
integer 36E07360 6845 2 1:5 1:1369
integer 36DF9D70 6845 2 1:5 1:1369
= = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = =
Stack status: Remaining memory=215251401 doubles (784748599 currently used, 1000000000 maximum used), Entries=23
Type Depth Address Size Rank Bounds
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
double 261436561 7F147D44ED40 ******** 1 1:261436561
double 522873122 7F14009B48B8 ******** 1 1:261436561
double 784309683 7F1383F1A430 ******** 1 1:261436561
integer 784311052 7F1383F17968 1369 1 1:1369
integer 784312421 7F1383F14EA0 1369 1 1:1369
integer 784313790 7F1383F123D8 1369 1 1:1369
integer 784315159 7F1383F0F910 1369 1 1:1369
integer 784316528 7F1383F0CE48 1369 1 1:1369
integer 784317897 7F1383F0A380 1369 1 1:1369
integer 784319266 7F1383F078B8 1369 1 1:1369
double 784335435 7F1383EE7F70 16169 1 1:16169
double 784351604 7F1383EC8628 16169 1 1:16169
double 784352041 7F1383EC7880 437 1 1:437
double 784352478 7F1383EC6AD8 437 1 1:437
double 784352515 7F1383EC69B0 37 1 1:37
double 784352552 7F1383EC6888 37 1 1:37
double 784543521 7F1383D518C0 190969 1 1:190969
double 784734490 7F1383BDC8F8 190969 1 1:190969
double 784735859 7F1383BD9E30 1369 1 1:1369
double 784737228 7F1383BD7368 1369 1 1:1369
double 784748476 7F1383BC13E8 11248 1 1:11248
double 784748550 7F1383BC1198 74 1 1:74
integer 784748599 7F1383BC1010 49 1 1:49
= = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = =
? Error
? Insufficient memory to allocate a new array of length 261436561 8-byte words
? The problem occurs in memory
GLOBAL ERROR fehler on processor 0