[Columbus] Facing issues while running molcas-columbus interface
Felix Plasser
F.Plasser at lboro.ac.uk
Fri Aug 11 09:50:37 EDT 2023
Ok! At least some things show PASSED.
To get the GEOMOPT tests, you'll also have to run
install.automatic grad
After that, I hope that STANDARD works. In the first instance, I would verify that STANDARD works in the installation without Molcas or parallel support.
And if you can verify that STANDARD works, then after that you can start adding in either PARALLEL or MOLCAS. And if that works, you can do all of them.
On 11/08/2023 13:47, Kalpa Dihingia wrote:
** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **
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Okay sir,
I have just run these 3 commands and found the following errors:
[Screenshot from 2023-08-11 13-10-39.png]
[Screenshot from 2023-08-11 13-04-24.png]
[kalpa at compute test2]$ runtests MOLCAS
================================================================
=== ===
=== RUNTESTS for COLUMBUS Release 7.2 ===
=== August 2022 ===
=== ===
=== Thomas Mueller, Felix Plasser ===
================================================================
COLUMBUS= /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
<<<<<<<<<<<<<<<< STARTING MOLCAS INTERFACE TEST HF-RASSCF-AQCC_CASPT2 >>>>>>>>>>>
Error occurred in tran.x errno=256
[kalpa at compute test2]$
Attaching all the files related to these 3 tests with this mail. Please have a look at it
Click here to get all the tests directories<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1GTn0hZq4-bw8mqkjpzj1rUlzMvgbLFBN?usp=sharing__;!!KGKeukY!3x0a9C7GHKLNJUFqxscF_0TcyOCNQM5P1YXJCACNiV6EqRKbU5MdwD2ibjr9SRACwZZk6nUAVkvkuuIpyBWdtfWe9Vs$ >
Thank you !
Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!3x0a9C7GHKLNJUFqxscF_0TcyOCNQM5P1YXJCACNiV6EqRKbU5MdwD2ibjr9SRACwZZk6nUAVkvkuuIpyBWd2DdCyhU$ ]
On Fri, Aug 11, 2023 at 4:51 PM Felix Plasser via Columbus <columbus at lists.osc.edu<mailto:columbus at lists.osc.edu>> wrote:
Hi Kalpa, This error message means that the columbus-molcas interface is not working. To see which parts are working properly, run $COLUMBUS/runtests STANDARD $COLUMBUS/runtests MOLCAS and eventually $COLUMBUS/runtests PARALLEL -Felix On 10/08/2023
Hi Kalpa,
This error message means that the columbus-molcas interface is not working. To see which parts are working properly, run
$COLUMBUS/runtests STANDARD
$COLUMBUS/runtests MOLCAS
and eventually
$COLUMBUS/runtests PARALLEL
-Felix
On 10/08/2023 14:06, Kalpa Dihingia via Columbus wrote:
**
Dear Columbus developers, I have recently installed the columbus-molcas interface (standard version) with the help of the Columbus team, though we are still trying to install the parallel version at the same time. Meanwhile I am trying to run
Dear Columbus developers,
I have recently installed the columbus-molcas interface (standard version) with the help of the Columbus team, though we are still trying to install the parallel version at the same time.
Meanwhile I am trying to run a simple calculations from the tutorial tutorial-SO.pdf<https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/tutorial-SO.pdf__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLtfom4tT$> and getting some errors as follow:
[kalpa at compute so2]$ $COLUMBUS/runc -m 5000 > runls &
[1] 84789
[kalpa at compute so2]$ Error occurred in exptvl.x errno=256
[kalpa at compute so2]$ cat runc.error
end of cidrt
end of scfpq
bummer (fatal):dummy link_it should never be called0
bummer
[kalpa at compute so2]$
Can anyone please let me know what could be the source of this issue. How can I overcome this error?
The directory of the entire calculations is attached with this mail.<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1pzgAYsA_HN2fGZLolTCL1VYqAl0z1EP7?usp=drive_link__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLjk9jnTV$>
Thank you !
Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!3x0a9C7GHKLNJUFqxscF_0TcyOCNQM5P1YXJCACNiV6EqRKbU5MdwD2ibjr9SRACwZZk6nUAVkvkuuIpyBWd2DdCyhU$ ]
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