Thank you very much for this information!
so I changed in the run_cmake script
now while executing cmake script I have this
-- Found CUDA: /usr/local/cuda (found version "11.7")
-- CUDA version 11.7 detected
-- Configuring for SM3.5, SM5.0, SM5.2, SM5.3, SM6.0, SM6.1, SM7.0,
SM7.5 and SM8.0
-- Checking CUDA and GNU versions -- compatible
now It shows at the end that cuda has been detected
-- Features:
-- MPI: OFF
-- OpenMP: OFF
-- CUDA: ON
-- NCCL: OFF
-- Build Shared Libraries: ON
-- Build GUI Interfaces: ON
-- Build Python Programs: ON
-- -Python Interpreter: Internal Miniconda (version 3.9)
-- Build Perl Programs: ON
-- Build configuration: RELEASE
-- Target Processor: x86_64
-- Build Documentation: OFF
-- Sander Variants: normal LES API LES-API
-- Install location: /home/gleb/amber22/
-- Installation of Tests: ON
-- Compilers:
-- C: GNU 9.4.0 (/usr/bin/gcc)
-- CXX: GNU 9.4.0 (/usr/bin/g++)
-- Fortran: GNU 9.4.0 (/usr/bin/gfortran)
-- Building Tools:
-- addles amberlite ambpdb antechamber cifparse cphstats cpptraj emil
etc few gbnsr6 gem.pmemd gpu_utils kmmd leap lib mdgx mm_pbsa
mmpbsa_py moft nab ndiff-2.00 nfe-umbrella-slice nmode nmr_aux
packmol_memgen paramfit parmed pbsa pdb4amber pmemd pymsmt pysander
pytraj reduce rism sander saxs sebomd sff sqm xray xtalutil
Would it be sufficient for installation?
Does gpu_utils contain pmemd.gpu?
Need I export CUDA devices additionally?
Here is the info regarding my system on which I am trying to install Amber22
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 515.43.04 Driver Version: 515.43.04 CUDA Version: 11.7 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|===============================+======================+======================|
| 0 NVIDIA RTX A6000 Off | 00000000:17:00.0 Off | Off |
| 30% 40C P8 42W / 300W | 10MiB / 49140MiB | 0% Default |
| | | N/A |
+-------------------------------+----------------------+----------------------+
| 1 NVIDIA RTX A6000 Off | 00000000:73:00.0 On | Off |
| 30% 45C P8 34W / 300W | 589MiB / 49140MiB | 1% Default |
| | | N/A |
+-------------------------------+----------------------+----------------------+
Il giorno mer 3 ago 2022 alle ore 19:13 David A Case via AMBER
<amber.ambermd.org> ha scritto:
>
> On Wed, Aug 03, 2022, Enrico Martinez wrote:
> >
> >cd amber22_src/build
> >./run_cmake -DCUDA=TRUE -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.7
>
> This won't work: you have edit the run_cmake script itself with those changes.
> The script won't take things from your environment.
>
> ....dac
>
>
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Received on Thu Aug 04 2022 - 13:38:03 PDT
