Calculate the nonadiabatic coupling with external charge

Steven · May 11, 2024, 7:28pm

Hi there,

When I did the nonadiabatic coupling with an extra keyword $external charges,
the calculations interrupted as follows:

"

---------------------------------------------------*
```
        CIS Derivative Couplings*
```
---------------------------------------------------*
```
         between states 0 and 1*
```

NCharge is 392

get_w_dc time: CPU 298.52 s wall 15.52 s*
… ESP will be evaluated on a read-in grid points from file ESPGrid.*
… The data will be saved in the file plot.esp*
"

On top of that, the error message indicates that

"
Fortran runtime error: Cannot open file ‘ESPGrid’: No such file or directory
"

May I know what’s going wrong with this?

Thanks in advance.

jherbert · May 11, 2024, 7:30pm

can you please provide a minimal input file that exhibits this problem?

Steven · May 11, 2024, 8:09pm

Hi there,

Thank you for attention.

Despite omitting the details of coordinates and charges (the position unit of external charge is A),
it basically looks like as follows:

$molecule
…
H -4.658 0.087 3.438
H 2.511 -1.022 -4.204
C 3.797 -0.064 -2.778
…
$end

$rem
jobtype sp
basis 6-31G**
method pbe0
cis_n_roots 4
cis_triplets true
rpa true
CIS_DER_NUMSTATE 3
CALC_NAC true
set_quadratic false
set_iter 100
$end

$derivative_coupling
comment
0 1 2
$end

$external_charges
…
-2.150 -4.349 0.012 0.594
-0.195 -3.584 0.690 0.062
-3.059 -4.814 -0.723 -0.497
…
$end

jherbert · May 12, 2024, 7:56pm

Please post a complete input file that exhibits the problem, and I will look into it. If it’s a problem with $external_charges then you might only need one charge, and small molecules are easier for debugging and testing.

Steven · May 12, 2024, 8:25pm

Thank you for the feedback.
I tried a simple molecule, but same error occured.

$molecule
0 1
C -0.959750 0.241930 -0.011920
C 0.446990 0.242050 -0.011870
C 1.151170 1.459990 -0.012690
C 0.446830 2.676860 -0.013680
C -0.958870 2.676710 -0.013970
C -1.663570 1.459890 -0.012720
H -1.506840 -0.705280 -0.012170
H 0.994350 -0.704990 -0.011840
H 2.244630 1.457710 -0.011690
H 0.987530 3.625980 -0.013980
H -1.499650 3.625710 -0.015380
H -2.757010 1.458500 -0.013820
$end

$rem
jobtype sp
basis 6-31G**
method pbe0
cis_n_roots 3
cis_singlets true
cis_triplets false
rpa true
CIS_DER_NUMSTATE 3
CALC_NAC true
set_quadratic false
set_iter 100
$end

$derivative_coupling
comment
0 1 2
$end

$external_charges
7.715147 7.223384 1.330103 -0.094319
7.779379 6.982973 -1.301776 -0.094733
6.658450 8.829292 -2.824952 -0.099668
5.460383 10.909124 -1.717081 -0.093927
5.397606 11.150537 0.914911 -0.101064
6.532443 9.311701 2.437614 -0.095811
8.579319 5.793390 2.509443 0.094976
8.693213 5.366879 -2.159485 0.095589
6.715350 8.646858 -4.860829 0.097792
4.582151 12.330652 -2.896289 0.096258
4.471149 12.759091 1.773262 0.097696
6.492589 9.502828 4.473038 0.097209
-1.559137 2.831074 6.516853 -0.096564
1.082341 2.928887 6.501338 -0.103902
2.317919 5.261413 6.358985 -0.090988
0.911358 7.496355 6.229898 -0.098731
-1.729629 7.398637 6.247529 -0.099416
-2.965415 5.065883 6.392169 -0.096897
-2.514904 1.025668 6.613701 0.098222
2.170067 1.199182 6.586470 0.099086
4.361337 5.334546 6.338576 0.095612
1.864309 9.301610 6.113170 0.097996
-2.814823 9.128417 6.145465 0.098029
-5.008738 4.987649 6.396005 0.097553
-8.667550 7.121376 1.197047 -0.089526
-8.605473 7.284724 -1.440803 -0.094618
-7.416268 9.335436 -2.609939 -0.099384
-6.272644 11.213503 -1.142661 -0.095371
-6.333682 11.049437 1.495321 -0.090760
-7.538439 9.007436 2.664608 -0.108992
-9.585900 5.534063 2.102396 0.094393
-9.475692 5.823815 -2.577076 0.095267
-7.377925 9.466980 -4.650068 0.097437
-5.341046 12.792841 -2.048463 0.095469
-5.448969 12.501597 2.631633 0.095322
-7.593430 8.884623 4.704946 0.100762
-2.048879 2.780732 -6.540607 -0.098389
0.590917 2.645087 -6.554742 -0.096001
2.028867 4.861302 -6.464772 -0.096021
0.826415 7.213368 -6.357152 -0.095485
-1.812871 7.348937 -6.340504 -0.097613
-3.251104 5.132515 -6.434291 -0.094529
-3.161115 1.065541 -6.599018 0.096727
1.520852 0.824960 -6.623868 0.096230
4.070886 4.753965 -6.467663 0.096493
1.935987 8.929013 -6.283661 0.095831
-2.739914 9.169235 -6.252631 0.096362
-5.293255 5.235033 -6.415299 0.096394
$end

jherbert · May 12, 2024, 9:02pm

Thanks. This looks like a bug, reproducible with the latest version of Q-Chem. I will post a ticket.

Steven · May 14, 2024, 7:36pm

Hi there,
May I know when this bug can be fixed normally?

jherbert · May 15, 2024, 6:18pm

Hard to say. In this case there is someone at Q-Chem looking at it.

kaushik · May 15, 2024, 7:04pm

Hi Steven, the Q-Chem Office is already working on this ticket. We will notify you as soon as we have an update. Thank you.

Steven · June 25, 2024, 10:27am

Hi there,

Sorry for taking your time.
It’s been almost one month now, any new updates, please?

jherbert · June 25, 2024, 10:48am

A fix for this was committed on June 12, ticket #3381. Is available to developers now (in the trunk) and will ship with Q-Chem v. 6.2.1.

Steven · July 2, 2024, 8:02am

Hi, sorry for taking your time again.

I requested one developer of Q-Chem to test whether this bug has been fixed (same input file as before).

Unfortunately, the task was not successfully completed yet, and the error message is

qcprog.exe: malloc.c:4036: _int_malloc: Assertion `(unsigned long) (size) >= (unsigned long) (nb)’ failed.

Could you please check again?
Thanks in advance.

jherbert · July 2, 2024, 12:25pm

I also get a crash with the current Q-Chem trunk and your original input file. I will reopen the ticket.