{chem,devel,lang,numlib}[GCCcore/10.3.0] Boost.MPI v1.76.0, ESPResSo v4.2.1, Pint v0.20.1 w/ Python 3.9.5

[maxim-masterov]

(created using eb --new-pr)

[Micket]

With EB 5.0 you will be able to start using fstrings :)

[Micket]

lgtm

[Micket]

Test report by @Micket
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
vera-c1 - Linux Rocky Linux 8.6, x86_64, Intel Xeon Processor (Skylake), Python 3.6.8
See https://gist.github.com/Micket/1a6384fea243d9a5e0f920fc00219e12 for a full test report.

[Micket]

Going in, thanks @maxim-masterov!

[boegel]

Hmm, was this actually tested on a GPU box? I'm seeing quite a bit of failing tests on our V100 system...

88% tests passed, 24 tests failed out of 201

Label Time Summary:
gpu             = 5562.95 sec*proc (56 tests)
long            = 4230.93 sec*proc (13 tests)
parallel        = 257.47 sec*proc (45 tests)
parallel_odd    =  38.77 sec*proc (1 test)

Total Test time (real) = 10784.89 sec

The following tests FAILED:
          3 - save_checkpoint__therm_lb__p3m_cpu__lj__lb_cpu_ascii (Timeout)
          4 - test_checkpoint__therm_lb__p3m_cpu__lj__lb_cpu_ascii (Failed)
          5 - save_checkpoint__therm_lb__elc_cpu__lj__lb_cpu_binary (Timeout)
          6 - test_checkpoint__therm_lb__elc_cpu__lj__lb_cpu_binary (Failed)
         23 - bond_breakage (Timeout)
         34 - accumulator_correlator (Timeout)
         41 - engine_langevin (Timeout)
         48 - interactions_bond_angle (Timeout)
         52 - interactions_dihedral (Timeout)
         54 - interactions_non-bonded (Timeout)
         64 - rigid_bond (Timeout)
         65 - rotation_per_particle (Timeout)
         66 - rotational_inertia (Timeout)
         71 - reaction_ensemble (Timeout)
         76 - constant_pH_stats (Timeout)
         99 - hybrid_decomposition (Timeout)
        100 - integrator_npt (Timeout)
        101 - integrator_npt_stats (Timeout)
        116 - dpd_stats (Timeout)
        124 - collision_detection (Timeout)
        151 - thermostats_anisotropic (Timeout)
        152 - thermalized_bond (Timeout)
        172 - lb_momentum_conservation (Timeout)
        178 - mpiio (Timeout)
Errors while running CTest

[maxim-masterov]

I tested it on our A100s. Can also test on Titan RTX

[Micket]

Test report by @Micket
FAILED
Build succeeded for 2 out of 3 (3 easyconfigs in total)
alvis7-03 - Linux Rocky Linux 8.6, x86_64, Intel(R) Xeon(R) Gold 6338 CPU @ 2.00GHz, 1 x NVIDIA NVIDIA A40, 520.61.05, Python 3.6.8
See https://gist.github.com/Micket/35653000fad4bcda15d847b5fcc1d288 for a full test report.

[Micket]

Test report by @Micket
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
alvis7-03 - Linux Rocky Linux 8.6, x86_64, Intel(R) Xeon(R) Gold 6338 CPU @ 2.00GHz, 1 x NVIDIA NVIDIA A40, 520.61.05, Python 3.6.8
See https://gist.github.com/Micket/c4a19d2ffa18699da6bc74d0fea6cba0 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node3905.accelgor.os - Linux RHEL 8.6, x86_64, AMD EPYC 7413 24-Core Processor (zen3), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 530.30.02, Python 3.6.8
See https://gist.github.com/boegel/bdfa0b2911940cd8b652318f589ed444 for a full test report.