[CP2K-user] [CP2K:19967] Built cuda.ssmp version successfully but failed on regtest

[Mike Chen]

Hi all,
I'm trying to build cuda_ssmp version of CP2K 2024.1, without the MPI 
support (not really necessary since the machine has only one GPU card?).
The build process goes well, but the regtest failed as:

[root at gpu01 cp2k-2024.1]# make ARCH=local_cuda VERSION=ssmp test
(......)
========= Python (ssmp) =========
/usr/bin/env python3 --version
Python 3.6.8
----------------------- External Modules ---------------------------------
DBCSR Version: 2.6.0 (2023-07-10)
---------------------------- Modules -------------------------------------
Currently Loaded Modulefiles:
 1) gcc-9.5.0/gcc   2) cuda/11.7.1   3) tools/cmake-3.28.1   4) 
tools/git-2.43.0
*************************** Testing started ****************************
ERROR: cuInit failed with error:  999 
/cluster/bld/cp2k-2024.1/src/offload/offload_library.c 57
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0  0x7f8837d243ff in ???
#1  0x7f8837d24387 in ???
#2  0x7f8837d25a77 in ???
#3  0x30fe53b in offload_init
        at /cluster/bld/cp2k-2024.1/src/offload/offload_library.c:58
#4  0xaf6e0b in __f77_interface_MOD_init_cp2k
        at /cluster/bld/cp2k-2024.1/src/f77_interface.F:234
#5  0x455f88 in cp2k
        at /cluster/bld/cp2k-2024.1/src/start/cp2k.F:284
#6  0x40ebdc in main
        at /cluster/bld/cp2k-2024.1/src/start/cp2k.F:44
Could not parse feature flags.

The machine has a RTX A6000 card, and CUDA toolkit 12.3.2 was used:
+---------------------------------------------------------------------------------------+
| NVIDIA-SMI 545.23.08              Driver Version: 545.23.08    CUDA 
Version: 12.3     |
|-----------------------------------------+----------------------+----------------------+
| 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 RTX A6000               Off | 00000000:3B:00.0 Off |         
         Off |
| 30%   36C    P0              67W / 300W |      2MiB / 49140MiB |      2% 
     Default |
|                                         |                      |         
         N/A |
+-----------------------------------------+----------------------+

The OS is CentOS 7.9, and I used a source-built GCC 9.5.0 as loadable 
module.
The toolchain was built with:

./install_cp2k_toolchain.sh --mpi-mode=no --with-cmake=system -j 16 
--enable-cuda=yes --gpu-ver=A100

and then in the CP2K source folder:

make -j 16 ARCH=local_cuda VERSION=ssmp

However, the CPU ssmp version (ARCH=local) was built and can pass all the 
regtests successfully.
Any suggestions on making the CUDA version works?

Mike

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