U-2022.12-SP1 installation problem

[Dongzhe]

Dear QATK developers,
 
I hold a license through the Europractice program. Recently I installed the newest version of QATK, but I cannot run "atkpython", I always get the following message without errors (see below).

In contrast, I can use the graphical interface using "quantumatk", meaning nothing related to the license issue.

Any comments?

Thanks in advance,

Dongzhe
CNRS in Toulouse, France

+------------------------------------------------------------------------------+
|                                                                              |
|                                  QuantumATK®                                 |
|                                                                              |
|        Version: U-2022.12-SP1 for Windows and Linux [Build da6f78d527]       |
|                                                                              |
|                      Copyright © 2004-2023 Synopsys, Inc.                    |
|                                                                              |
|       This software and all associated documentation are proprietary to      |
|         Synopsys, Inc. This software may only be used pursuant to the        |
|       terms and conditions of a written license agreement with Synopsys,     |
|       Inc. All other use, reproduction, modification, or distribution of     |
|                     this software is strictly prohibited.                    |
|                                                                              |
+------------------------------------------------------------------------------+

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Loading Modules + MPI   :      10.14 s      10.14 s      99.99% |=============|
--------------------------------------------------------------------------------
Total                   :      10.14 s

[Anders Blom]

Windows or Linux?

[Dongzhe]

It was installed in a cluster (linux).
Best regards,
Dongzhe

[Anders Blom]

It might be a competing MPI library that gets picked up, can you check if any variables related to MPI or MKL are set in your environment? Specifically MPIBIN or MPILIB, or any reference to Intel Parallel Studio, or similar?

[Dongzhe]

Dear,
I have set the same environment (intelmpi/18.2) for older versions of ATK.
I only have problems with U-2022.12-SP1.
Best regards,
Dongzhe

[Anders Blom]

Yes, that is the point. The new version handles MPI libraries differently. It might be that 2018 Intel MPI is too old for U-version, so either try to use a newer version, or switch to using the ones we ship by not using your own MPI module. However, you may then also need to define

MPIBIN=/path/to/QuantumATK/QuantumATK-U-2022.12-SP1/mpi/bin
MPILIB=/path/to/QuantumATK/QuantumATK-U-2022.12-SP1/mpi/lib

PATH=$MPIBIN:$PATH
LD_LIBRARY_PATH=$MPILIB:$LD_LIBRARY_PATH

The difference between the new and old versions is that in U-2022.12, our MPI libraries are placed LAST in the PATH, This is done on purpose so that we don't override your own libraries if you want to use them. The old version had our libraries in the FRONT of the PATH, meaning they took precedence no matter which library you had, so it was very hard to use your own.

[Dongzhe]

Dear Anders,
I have tried using the MPI library from QATK (see below).
However, I am facing the same problem. The job was completed without errors, but it did not calculate anything...
Any further suggestions?
Thanks,
Dongzhe
CNRS in Toulouse

------------------------------------------------------------------------
#var environnements
export OMP_NUM_THREADS=1

#export I_MPI_DAPL_TRANSLATION_CACHE=0
export PATH=/usr/local/QuantumATK/QuantumATK-U-2022.12-SP1/bin:$PATH
export MPILIB=/usr/local/QuantumATK/QuantumATK-U-2022.12-SP1/mpi/lib
export MPIBIN=/usr/local/QuantumATK/QuantumATK-U-2022.12-SP1/mpi/bin

export PATH=$MPIBIN:$PATH
export LD_LIBRARY_PATH=$MPILIB:$LD_LIBRARY_PATH

which mpiexec

echo Time is `date`
echo Directory is `pwd`
date
which atkpython

mpiexec -np 1 atkpython < test.py >> test.out
------------------------------------------------------------------------

[filipr]

Code

mpiexec -np 1 atkpython < test.py >> test.out

You are piping the file test.py into the standard input (stdin) of the atkpython program. That is not how atkpython (or normal python) works. Instead you should simply pass the script file as an argument to the atkpython program:

Code

mpiexec -np 1 atkpython test.py >> test.out

You can see the expected way to run the program by executing atkpython --help

[Dongzhe]

Dear,
OK, thanks, it is indeed working.

I have been using the following line for other ATK versions without any problems.
mpiexec -np 1 atkpython < test.py >> test.out

It makes only problems for "U-2022.12-SP1"...

Any further explication?
Best regards,
Dongzhe

[Anders Blom]

bin/atkpython is actually a bash script which under the hood calls the actual python binary. This wrapper changed structure in U-version so the "piping in" which worked before (but still was not considered the "proper" way) will not work anymore.