ACEMD3 and RTX4070ti

[anicoli]

Dear Developers,

We have bought a new GPU NVIDIA GeForce RTX4070Ti. We are strugling to run acemd3 that is give the following error: Do you know how to overcome this error? Is ACEMD3 able to support new GPU?

Regards, Alessandro

acemd3 input
  
Error compiling program: nvrtc: error: invalid value for --gpu-architecture (-arch)

-> nvidia-smi
Fri May 5 21:09:22 2023    
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 525.116.03  Driver Version: 525.116.03  CUDA Version: 12.0   |
|-------------------------------+----------------------+----------------------+
| 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 GeForce ... Off | 00000000:AF:00.0 On |         N/A |
| 0%  42C  P8  12W / 285W |  581MiB / 12282MiB |   1%   Default |
|                |           |         N/A |
+-------------------------------+----------------------+----------------------+
                                        
+-----------------------------------------------------------------------------+
| Processes:                                 |
| GPU  GI  CI    PID  Type  Process name         GPU Memory |
|    ID  ID                          Usage   |
|=============================================================================|
|  0  N/A N/A   3170   G  /usr/lib/xorg/Xorg        388MiB |
|  0  N/A N/A   4220   G  compiz               44MiB |
|  0  N/A N/A   4521   G  ...gAAAAAAAAA --shared-files    10MiB |
|  0  N/A N/A   5341   G  /usr/lib/firefox/firefox     110MiB |
|  0  N/A N/A   9023   G  ...RendererForSitePerProcess    24MiB |
+-----------------------------------------------------------------------------+

[giadefa]

Follow the new installation instructions. We called it back ACEMD.

https://software.acellera.com/acemd/install.html

On Fri, 5 May 2023 at 21:22, anicoli @.***> wrote:

Dear Developers,

We have bought a new GPU NVIDIA GeForce RTX4070Ti. We are strugling to run acemd3 that is give the following error: Do you know how to overcome this error? Is ACEMD3 able to support new GPU?

Regards, Alessandro

acemd3 input

Error compiling program: nvrtc: error: invalid value for --gpu-architecture (-arch)

-> nvidia-smi Fri May 5 21:09:22 2023 +-----------------------------------------------------------------------------+ | NVIDIA-SMI 525.116.03 Driver Version: 525.116.03 CUDA Version: 12.0 | |-------------------------------+----------------------+----------------------+ | 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 GeForce ... Off | 00000000:AF:00.0 On | N/A | | 0% 42C P8 12W / 285W | 581MiB / 12282MiB | 1% Default | | | | N/A | +-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=============================================================================| | 0 N/A N/A 3170 G /usr/lib/xorg/Xorg 388MiB | | 0 N/A N/A 4220 G compiz 44MiB | | 0 N/A N/A 4521 G ...gAAAAAAAAA --shared-files 10MiB | | 0 N/A N/A 5341 G /usr/lib/firefox/firefox 110MiB | | 0 N/A N/A 9023 G ...RendererForSitePerProcess 24MiB | +-----------------------------------------------------------------------------+

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[anicoli]

Thank you, now is working perfectly.

The previous installation was done via this command:

conda install mamba python=3.10 -c conda-forge
mamba install htmd=2.2.7 -c acellera -c conda-forge

is there any way to have the latest version of htmd working with the latest version of acemd3?

p.s. I also had another error with an other input file working fine with ACEMD3.5.1:

# Format: old
terminate called after throwing an instance of 'YAML::TypedBadConversion<double>'
 what(): yaml-cpp: error at line 6, column 14: bad conversion
/home/nicoli/anaconda3/envs/acemd_env/bin/acemd3: line 4: 16274 Aborted         (core dumped) acemd $@

Thank you in advance. Alessandro

[raimis]

@anicoli could you share the input file to reproduce the issue?

[anicoli]

Hello @raimis ,

I have located the source of the error. Essentially, the input file we used for ACEMDv3.5.1 (refer to below) contains comments in the text file following the keyword (e.g. coordinates). ACEMDv3.7 will run without any issues if the input file does not contain any text comments.

coordinates             input.pdb                            # system coordinates
structure               input.psf                            # CHARMM system topology

Regarding my first question, is ther any possibilities to have in the same conda enviroment the latest version of acemd3 and htmd?

Thank you in advance, Alessandro