They have recompiled CUDA and the issue was solved, but we've got another error:
Loading /soft/genoa/modulefiles/amber24_cuda12.2.2
Loading requirement: GCCcore/11.3.0 zlib/1.2.12-GCCcore-11.3.0
binutils/2.38-GCCcore-11.3.0 /soft/genoa/EB/modules/all/GCC/11.3.0
numactl/2.0.14-GCCcore-11.3.0 XZ/5.2.5-GCCcore-11.3.0
libxml2/2.9.13-GCCcore-11.3.0 libpciaccess/0.16-GCCcore-11.3.0
hwloc/2.7.1-GCCcore-11.3.0 OpenSSL/1.1 libevent/2.1.12-GCCcore-11.3.0
UCX/1.12.1-GCCcore-11.3.0 libfabric/1.15.1-GCCcore-11.3.0
PMIx/4.1.2-GCCcore-11.3.0 UCC/1.0.0-GCCcore-11.3.0
/soft/genoa/EB/modules/all/OpenMPI/4.1.4-GCC-11.3.0
/soft/genoa/EB/modules/all/CUDA/12.2.2
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
I don't know what causes this because the administrator of the cluster says that he doesn't have that problem. Maybe I'm doing something wrong??
I have tried in other clusters the same slurm script and I don't have that error, so I don't know what's happening
Best regards
Vero
________________________________
De: David A Case <dacase1.gmail.com>
Enviado: martes, 18 de febrero de 2025 4:48
Para: VERONICA MARTIN HERNANDEZ <veronica.martin.hernandez.uva.es>; AMBER Mailing List <amber.ambermd.org>
Asunto: Re: [AMBER] Implementig AMBER 24
On Mon, Feb 17, 2025, VERONICA MARTIN HERNANDEZ via AMBER wrote:
>
>My cluster have installed AMBER 24 but, a calculation that in AMBER 22
>takes 0.3h, now, in AMBER 24 takes 5 or 6 hours.
>How can I fix this?
You should start by providing some information: what program are you
running? what sort of simulation? Is everything exactly identical except
for the executable? Are the results of the two versions basically
equivalent, with only the timing changing?
What happens if you run a very short simulation (say 20 steps, with ntpr=1)
in parallel with the two Amber executables? Are the mdout files the same?
....dac
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Received on Tue Feb 18 2025 - 04:30:03 PST