No license found for ACEMD3

[aqred2]

I tried to install acemd3 following the docs several times:

$ conda create -n acemd_env -c conda-forge -c acellera acemd3
$ conda activate acemd_env

And then tried to run it and the license could not be found. The issue goes as follows:

#
# ACEMD version 3.3.0
#
# Copyright (C) 2017-2019 Acellera (www.acellera.com)
#
# When publishing, please cite:
#   ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
#   M. J. Harvey, G. Giupponi and G. De Fabritiis,
#   J Chem. Theory. Comput. 2009 5(6), pp1632-1639
#   DOI: 10.1021/ct9000685
#
# Arguments:
#   input: input
#   platform: 
#   device: 
#   ncpus: 
#   precision: mixed
#
# Looking for node-locked license in [/opt/acellera/license.dat] 
# Looking for node-locked license in [/opt/acellera/.acellera/license.dat] 
# Looking for node-locked license in [/opt/acellera/.htmd/license.dat] 
# Looking for node-locked license in [/agh/home/aqred/license.dat] 
# Looking for node-locked license in [/agh/home/aqred/.acellera/license.dat] 
# Looking for node-locked license in [/agh/home/aqred/.htmd/license.dat] 
#
# ACEMD has expired!
# Download an update from https://www.acellera.com or with 'conda update acemd3'.
#

I could not find a license.dat file on my computer. Where should it be installed? Any help is appreciated.

thanks

[raimis]

If you want a licence, you have to buy it. More details: https://software.acellera.com/docs/latest/acemd/licence.html

[aqred2]

I would like to run it on the basic mode. Device 0, no support. But running acemd3 input searches automatically for the license.

[stefdoerr]

You can ignore the license errors. The real error is that this version of ACEMD has expired because it's old. I'm not sure why it's pulling 3.3.0 instead of 3.5.0.

[stefdoerr]

@aqred2 try installing 3.5.0 directly with conda install acemd3=3.5.0 -c acellera -c conda-forge I have the impression it might be an issue with cudatoolkit versions. Can you post here the CUDA version that the nvidia-smi command gives you?

[aqred2]

+-----------------------------------------------------------------------------+
| NVIDIA-SMI 465.19.01    Driver Version: 465.19.01    CUDA Version: 11.3     |
|-------------------------------+----------------------+----------------------+
| 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  | 00000000:01:00.0  On |                  N/A |
| 36%   37C    P8    N/A /  N/A |    447MiB /  1993MiB |      7%      Default |
|                               |                      |                  N/A |
+-------------------------------+----------------------+----------------------+
|   1  NVIDIA Quadro P400  Off  | 00000000:02:00.0 Off |                  N/A |
| 34%   37C    P8    N/A /  N/A |      4MiB /  2000MiB |      0%      Default |
|                               |                      |                  N/A |
+-------------------------------+----------------------+----------------------+

[aqred2]

Apparently I run on compatability issues. Anything I can try from my side?:

aqred@hjk:/projects/aqred/KR5$ conda create -n acemd_env -c conda-forge -c acellera acemd3=3.5.0
Collecting package metadata (repodata.json): done
Solving environment: | 
Found conflicts! Looking for incompatible packages.
This can take several minutes.  Press CTRL-C to abort.
failed                                                                                                                         

UnsatisfiableError: The following specifications were found to be incompatible with each other:

Package fftw conflicts for:
acemd3=3.5.0 -> fftw[version='>=3.3,<3.4.0a0']
Package boost-cpp conflicts for:
acemd3=3.5.0 -> boost-cpp[version='>=1.74,<1.75.0a0']
Package plumed conflicts for:
acemd3=3.5.0 -> plumed[version='>=2.7,<2.8.0a0']
Package ocl-icd conflicts for:
acemd3=3.5.0 -> ocl-icd[version='>=2.3.0,<3.0a0']
Package cudatoolkit conflicts for:
acemd3=3.5.0 -> cudatoolkit[version='>=10.1,<10.2.0a0|>=10.2,<10.3.0a0|>=11.2,<11.3.0a0']
Package libstdcxx-ng conflicts for:
acemd3=3.5.0 -> libstdcxx-ng[version='>=9.3.0']
Package libgcc-ng conflicts for:
acemd3=3.5.0 -> libgcc-ng[version='>=9.3.0']
Package ocl-icd-system conflicts for:
acemd3=3.5.0 -> ocl-icd-system[version='>=1.0,<1.1.0a0']
Package __glibc conflicts for:
acemd3=3.5.0 -> __glibc[version='>=2.17,<3.0.a0']

[raimis]

Try this:

conda create -n acemd_env -c conda-forge -c acellera acemd3=3.5 cudatoolkit=11.2

[aqred2]

Got this.

Collecting package metadata (repodata.json): done
Solving environment: / 
Found conflicts! Looking for incompatible packages.
This can take several minutes.  Press CTRL-C to abort.
failed                                                                                                                         

UnsatisfiableError: The following specifications were found to be incompatible with each other:

Package libgcc-ng conflicts for:
acemd3=3.5 -> libgcc-ng[version='>=9.3.0']
cudatoolkit=11.2 -> libgcc-ng[version='>=9.3.0|>=9.4.0']
Package ocl-icd-system conflicts for:
acemd3=3.5 -> ocl-icd-system[version='>=1.0,<1.1.0a0']
Package boost-cpp conflicts for:
acemd3=3.5 -> boost-cpp[version='>=1.74,<1.75.0a0']
Package cudatoolkit conflicts for:
acemd3=3.5 -> cudatoolkit[version='>=10.1,<10.2.0a0|>=10.2,<10.3.0a0|>=11.2,<11.3.0a0']
Package libstdcxx-ng conflicts for:
cudatoolkit=11.2 -> libstdcxx-ng[version='>=9.3.0|>=9.4.0']
acemd3=3.5 -> libstdcxx-ng[version='>=9.3.0']
Package plumed conflicts for:
acemd3=3.5 -> plumed[version='>=2.7,<2.8.0a0']
Package __glibc conflicts for:
acemd3=3.5 -> __glibc[version='>=2.17,<3.0.a0']
cudatoolkit=11.2 -> __glibc[version='>=2.17,<3.0.a0']
Package ocl-icd conflicts for:
acemd3=3.5 -> ocl-icd[version='>=2.3.0,<3.0a0']
Package fftw conflicts for:
acemd3=3.5 -> fftw[version='>=3.3,<3.4.0a0']The following specifications were found to be incompatible with your CUDA driver:

  - cudatoolkit=11.2 -> __cuda[version='>=11.2.2|>=11.2|>=11.2.1']

Your installed CUDA driver is: 11.3

This didn't work either: conda create -n acemd_env -c conda-forge -c acellera acemd3=3.5 cudatoolkit=11.3

[raimis]

Don't change the version of cudatoolkit.

[aqred2]

As I wrote, I only tried it after this command did not work.

conda create -n acemd_env -c conda-forge -c acellera acemd3=3.5 cudatoolkit=11.2

[raimis]

What is your version of conda?

[aqred2]

conda 4.7.11 Let me know if i should upgrade it.

[raimis]

Yes, upgrade.

[aqred2]

Updating conda worked. Thanks