From: Diego Gomes (diego.enry_at_gmail.com)
Date: Fri Sep 09 2022 - 13:39:49 CDT
The following messages from your log file suggest the path to QM software
is incorrect.
Info: QM EXECUTABLE PATH: /Scr/rcbernardi-new/Software/mopac/MOPAC2016.exe
FATAL ERROR: Error running command for QM forces calculation.
I believe your .conf lines may look like this.
*qmSoftware* mopac
*qmExecPath* /Scr/rcbernardi-new/Software/mopac/MOPAC2016.exe
You may solve this issue by fixing *qmExecPath.*
-- Diego. On Fri, Sep 9, 2022 at 3:37 AM <hgkrug1_at_gmail.com> wrote: > Dear All, > > I was able to run the job on a single CPU and I still get the same > error (log file attached - see: Info: Running on 1 processors, 1 nodes, > 1 physical nodes). > > Any further help will be much appreciated! > Thanks! > Gert Kruger > > On Thu, 2022-09-08 at 19:49 +0200, hgkrug1_at_gmail.com wrote: > > Dear All, > > > > I found a similar error - see > > > https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2017-2018/1005.html > > > > > > The (partial) solution there was to run the job in serial (not in > > parallel). > > > > Question then is, how do I chnage the input for a QwikMD QM > > minimization so that it will only run in serial? > > > > At least it will narrow dowm this issue? > > > > Thanks! > > Gert Kruger > > > > On Mon, 2022-09-05 at 11:46 +0200, hgkrug1_at_gmail.com wrote: > > > Dear All, > > > > > > I changed the NAMD version on my PC to NAMD_3.0alpha13_Linux- > > > x86_64- > > > multicore-CUDA-SingleNode > > > > > > Then when I run the QM-minimization job from the command line I get > > > a > > > different error: FATAL ERROR: QM forces are not compatible with > > > CUDA > > > at this time > > > > > > The log file is attached. > > > > > > Any kind help will be much appreciated! > > > Bets wishes > > > Gert Kruger > > > > > > On Mon, 2022-09-05 at 07:58 +0200, hgkrug1_at_gmail.com wrote: > > > > Dear All, > > > > > > > > I have a Dell Inc. Vostro 3670 with a Intel® Core™ i7-8700 CPU @ > > > > 3.20GHz × 12 processor and a NVIDIA GeForce GT 1030/PCIe/SSE2 / > > > > NVIDIA > > > > Corporation GP108 GPU card. > > > > > > > > I have Ubuntu 22.04 LTS installed. For NAMD I have used the > > > > binary > > > > version NAMD_Git-2022-07-21_Linux-x86_64-multicore.tar.gz. > > > > > > > > When I perform a commandline QM minimization from the provided > > > > tutorial > > > > files, I get the same error. > > > > > > > > 2 other people had the same/similar issue: > > > > > > > > > https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0199.html > > > > > > > > > https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0583.html > > > > > > > > Best wishes > > > > Gert Kruger > > > > > > > > Any kind help will be much appreciated! > > > > > > > > On Sun, 2022-09-04 at 08:16 +0200, hgkrug1_at_gmail.com wrote: > > > > > Dear All, > > > > > > > > > > I am doing the Qwik QM/MM tutorial at > > > > > https://www.ks.uiuc.edu/Research/qmmm/Tutorial/Tutorial.pdf > > > > > > > > > > Everything worked well until the first QM minimization step > > > > > (page > > > > > 15/16). > > > > > > > > > > I get an Error: FATAL ERROR: Error running command for QM > > > > > forces > > > > > calculation (error log file - qm.log in th main directory). > > > > > > > > > > I see this problem was reported before ( > > > > > > https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0237.html > > > > > ) and there was an error with the QM PDB file. I don't see the > > > > > same > > > > > issue with my QM PDB file? > > > > > > > > > > The tar files that were created so far can be found at this > > > > > link > > > > > - > > > > > > https://urldefense.com/v3/__https://stuukznac-my.sharepoint.com/:f:/g/personal/kruger_ukzn_ac_za/EgII-IBVb9BKju9lBt5zD7cBHxsxl5jf2DEtssZJRwqyCw?e=yDpXal__;!!DZ3fjg!-7f-wGbhTVNBcexYtmYC_fItKklb6MpnGNxk0LrVZqAswOkRgu_CbcAul_R4j-FxUCsYM87-YBwOBsot$ > > > > > > > > > > > > > > > -- Diego Enry B. Gomes, PhD Department of Physics Leach Science Center Auburn University dgomes_at_auburn.edu +1 (334) 559-4016
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