Only PCM CH2CL2 fails

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abbott_cn
Posts: 3
Joined: 04 May 2014, 06:56
First name(s): Abbott
Last name(s): WANG
Affiliation: State Key Lab of Theoretical and Computational Chemistry
Country: China

Only PCM CH2CL2 fails

Post by abbott_cn » 13 Jun 2018, 06:48

Dear all,
When I included PCM in my calculation,
at the moment, only solvent CH2CL2 report error.
And all other solvents run well.



I got the following error message:
@ Reason: TOO MANY VERTICES IN TESSERA: BYE BYE...

I have modified pcmdef.h file as suggested by http://wiki.ctcc.no/doku.php?id=public:howto:dalton_pcm.

[root@node1 include]# diff pcmdef.h pcmdef.h.old
4,5c4,5
< PARAMETER (MXSP = 2000, MXTS = 25*MXSP, MXTSPT = 2*MXTS)
< PARAMETER (MXVER = 35000)
---
> PARAMETER (MXSP = 200, MXTS = 25*MXSP, MXTSPT = 2*MXTS)
> PARAMETER (MXVER = 25000)

by increasing MXSP to 2000, MXVER to 35000. Re-compile, but the same error message.

I have tested that if I replace the solvent name CH2CL2 with any one of these solvents C2H4CL2, CH3OH, THF, DMSO, CH3CN,
the calculation runs without any warning or error message.

I have attached the .dal, .mol, and .log files, though .dal and .mol are inlcuded in the .log file.
Attachments
Os-gr-opt-g16-small-BS.mol
(1.96 KiB) Downloaded 19 times
dalton.dal
(252 Bytes) Downloaded 26 times
dalton.out
(33.84 KiB) Downloaded 24 times

abbott_cn
Posts: 3
Joined: 04 May 2014, 06:56
First name(s): Abbott
Last name(s): WANG
Affiliation: State Key Lab of Theoretical and Computational Chemistry
Country: China

Re: Only PCM CH2CL2 fails

Post by abbott_cn » 14 Jun 2018, 13:16

Update,
the same .dal file, but another .mol file, yes another molecule,
there's no error.

xiongyan21
Posts: 135
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Only PCM CH2CL2 fails

Post by xiongyan21 » 23 Jun 2018, 10:37

Your input gave the following error

PEDRA ERROR: Too many PCM spheres, MXSP must be at least 313
PEDRA ERROR: in .../DALTON/include/pcmdef.h

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Darwin) : Sat Jun 23 17:07:24 2018
Host name :

@ MPI MASTER, node no.: 0
@ Reason: PEDRA: TOO MANY SPHERES, -MXSP- MUST BE LARGER.

Total CPU time used in DALTON: 4.52 seconds
Total wall time used in DALTON: 4.58 seconds


QTRACE dump of internal trace stack

========================
level module
========================
5 PEDRA
4 HERCTL
3 HERMIT
2 DALTON
1 DALTON main
========================

Although modifying the input perhaps could make the calculation finish, which I have tried, but it might not meet your requirements.
...
** WARNING ** A VERY POOR TESSELATION HAS BEEN CHOSEN
IT IS VALUABLE ALMOST ONLY FOR TESTING
...
@ *** DIIS converged in 17 iterations !
...

...
**************************************************************************************
*** @ Excit. operator sym 1 & ref. state sym 1 => excited state symmetry 1 ( A ) ***
**************************************************************************************



@ Excited state no: 1 in symmetry 1 ( A )
----------------------------------------------

@ Excitation energy : ...
@ ... eV; ... cm-1; ... kJ / mol

@ Total energy : ... au

@ Operator type: X1SPNORB
@ Spin-orbit coupling constant (X1SPNORB) : ... cm-1
... au

...


The dominant contributions:

I A K_IA K_AI <|I|*|A|> <I^2*A^2> Weight Contrib
...
Time used in polarization propagator calculation is 2067.65 CPU seconds for symmetry 1

Total CPU time used in RESPONSE: 34 minutes 28 seconds
Total wall time used in RESPONSE: 34 minutes 34 seconds


.-------------------------------------------.
| End of Dynamic Property Section (RESPONS) |
`-------------------------------------------'

Total CPU time used in DALTON: 1 hour 17 minutes 42 seconds
Total wall time used in DALTON: 1 hour 17 minutes 54 seconds


Date and time (Darwin) : Sat Jun 23 18:47:10 2018
Host name :
You can try it by youself, because I have discarded the log file.

abbott_cn
Posts: 3
Joined: 04 May 2014, 06:56
First name(s): Abbott
Last name(s): WANG
Affiliation: State Key Lab of Theoretical and Computational Chemistry
Country: China

Re: Only PCM CH2CL2 fails

Post by abbott_cn » 10 Aug 2018, 14:47

Still no luck.

I switched to ADF, which is more user-friendly for fresh users.

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