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valeriy.shendrikov

Member

Registered: 2024-03-05

Posts: 2

Segmentation Fault upon LIBRETA ESP Calculation

Dear Tian Lu,

I have run into a problem with ESP calculation by LIBRETA on my system of interest (PO4 3-) in some bases. For example, in ma-def2-QZVP it works particularly well, but switching to aug-cc-pV5Z results in crash (SEGFAULT) upon LIBRETA initialization. At the same time, old slow algorithm works well. I use Linux Multiwfn 3.8 dev version from March 1 2024, numthreads=8, OMP_STACKSIZE=400MB (I tried various), RAM=32GB. Could you please advise how to solve this problem?

Best regards,
Valeriy

Last edited by valeriy.shendrikov (2024-03-05 12:11:12)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: Segmentation Fault upon LIBRETA ESP Calculation

Dear Valeriy,

I don't find this problem on my machine

My Gaussian input file for generating .fchk file:

#p hf/aug-cc-pv5z

Title Card Required

-3 1
 P                  0.00000000    0.00000000    0.00000000
 O                 -0.00000000    0.00000000    1.71000005
 O                 -0.00000000   -1.61220351   -0.57000002
 O                  1.39620919    0.80610175   -0.57000002
 O                 -1.39620919    0.80610175   -0.57000002

Calculation of RESP charge is very normal using latest version of Multiwfn 3.8(dev) on RockyLinux 9: (OMP_STACKSIZE=5000M, with 96 cores)

 Atomic radii used:
 Element:O      vdW radius (Angstrom): 1.400
 Element:P      vdW radius (Angstrom): 1.800
 Number of MK fitting points used:      6013
 Calculating ESP at fitting points, please wait...
 Note: Albeit current file type is fch/fchk/chk and "cubegenpath" parameter in settings.ini has been defined, the cubegen cannot be found, therefore electrostatic potential will still be calculated using internal code of Multiwfn

 Initializing LIBRETA library (fast version) for ESP evaluation ...
 LIBRETA library has been successfully initialized!

 NOTE: The ESP evaluation code based on LIBRETA library is being used. Please in your work cite both Multiwfn original paper (J. Comput. Chem., 33, 580-592 (2012)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn: Phys. Chem. Chem. Phys., 23, 20323 (2021)

 Progress: [##################################################]   100.0 %     \
 Calculation of ESP took up wall clock time         1 s

 No charge constraint is imposed in this stage
 No atom equivalence constraint is imposed in this fitting stage

 **** Stage 1: RESP fitting under weak hyperbolic penalty
 Convergence criterion:  0.0000010000
 Hyperbolic restraint strength (a): 0.000500    Tightness (b): 0.100000
 Iter:   1   Maximum charge variation:    2.2499461951
 Iter:   2   Maximum charge variation:    0.0623520725
 Iter:   3   Maximum charge variation:    0.0000730711
 Iter:   4   Maximum charge variation:    0.0000000837
 Successfully converged!

 **** Stage 2: RESP fitting under strong hyperbolic penalty
 Stage 2 of standard RESP fitting is skipped since no atom needs to be fitted

   Center       Charge
     1(P )   2.3123714224
     2(O )  -1.3278780518
     3(O )  -1.3283076594
     4(O )  -1.3278780518
     5(O )  -1.3283076594
 Sum of charges:  -3.0000000000
 RMSE:    0.005017   RRMSE:    0.010958

Also I can normally perform the calculation using Windows version of Multiwfn 3.8(dev)

Best,

Tian

valeriy.shendrikov

Member

Registered: 2024-03-05

Posts: 2

Re: Segmentation Fault upon LIBRETA ESP Calculation

Dear Tian,
Thank you very much for your reply. Sorry, but I forgot to clarify an important detail, the calculation was carried out with the Orca 5.0.3 program. I suspect that the problem may be in the gbw-files it produces, considering that the problem is not observed with Gaussian.