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AmberTools22+Amber22 Build Report

This page reports Amber configuring+building+testing using Singularity containers.

Versions:

  • Amber22: original (no update applied)
  • AmberTools22: original (no update applied)

Installation using cmake

Container OS cmake_configure install # bin files # installed files
centos-818118866
cuda-10.1-ubuntu18.0419118483
cuda-11.4-centos819118488
cuda-11.4-ubuntu20.0419118488
debian-1018118865
debian-1118118868
debian-918118864
fedora-3318118869
fedora-3418118869
fedora-3518118868
jenkins-cpu17518831
jenkins-gpu18518457
opensuse-15.218118863
opensuse-15.318118863
rockylinux-818118866
ubuntu-18.0418118861
ubuntu-20.0418118866
ubuntu-21.0418118869
ubuntu-21.1018118868

CPU test results

results are displayed as passed/failed/errors

Container OS at_serial at_openmp at_parallel amber_serial amber_parallel
centos-8 2687/2/0 954/0/0 1322/4/0 176/1/0 164/1/0
cuda-10.1-ubuntu18.04 2688/1/0 954/0/0 1326/0/0 177/0/0 164/1/0
cuda-11.4-centos8 2687/2/0 954/0/0 1322/4/0 176/1/0 164/1/0
cuda-11.4-ubuntu20.04 2685/4/0 954/0/0 1323/3/0 177/0/0 164/1/0
debian-10 2687/2/0 954/0/0 1326/0/0 176/1/0 164/1/0
debian-11 2685/4/0 954/0/0 1326/0/0 176/1/0 164/1/0
debian-9 2688/1/0 954/0/0 1326/0/0 176/1/0 164/1/0
fedora-33 2685/4/0 954/0/0 1323/3/0 176/1/0 164/1/0
fedora-34 2675/4/1 954/0/0 1323/3/0 176/1/0 164/1/0
fedora-35 2675/4/1 954/0/0 1323/3/0 176/1/0 164/1/0
jenkins-cpu 2677/4/0 954/0/0 1305/13/0 169/0/0 156/1/0
jenkins-gpu 2677/4/0 954/0/0 1305/13/0 169/0/0 156/1/0
opensuse-15.2 2687/2/0 954/0/0 1325/1/0 177/0/0 164/1/0
opensuse-15.3 2687/2/0 954/0/0 1324/2/0 177/0/0 164/1/0
rockylinux-8 2687/2/0 954/0/0 1322/4/0 176/1/0 164/1/0
ubuntu-18.04 2688/1/0 954/0/0 1326/0/0 177/0/0 164/1/0
ubuntu-20.04 2685/4/0 954/0/0 1323/3/0 177/0/0 164/1/0
ubuntu-21.04 2685/4/0 954/0/0 1323/3/0 176/1/0 164/1/0
ubuntu-21.10 2675/4/1 954/0/0 1323/3/0 176/1/0 164/1/0

GPU test results

results are displayed as passed/failed/errors

Container OS at_cuda_serial amber_cuda_serial amber_cuda_parallel
cuda-10.1-ubuntu18.04 964/3/0 295/2/0 160/32/4
cuda-11.4-centos8 963/4/0 295/2/0 160/32/4
cuda-11.4-ubuntu20.04 963/4/0 295/2/0 160/32/4
jenkins-gpu 964/3/0 287/2/0 152/32/4

Container information

Note:

  • cmake is pre-installed in each container using a binary downloaded from cmake.org
  • miniconda is pre-installed in each container using the configure_python script located in AmberTools/src
  • due to some bad implementation of MPI on some OSes, MPI is installed locally using the configure_openmpi script located in AmberTools/src

Container OS cmake python (miniconda) compiler MPI
centos-8cmake 3.18.1python3 3.9.7gnu 8.5.0openmpi 4.1.2
cuda-10.1-ubuntu18.04cmake 3.18.1python3 3.9.7gnu 7.5.0openmpi 4.1.2
cuda-11.4-centos8cmake 3.18.1python3 3.9.7gnu 8.5.0openmpi 4.1.2
cuda-11.4-ubuntu20.04cmake 3.18.1python3 3.9.7gnu 9.3.0openmpi 4.1.2
debian-10cmake 3.18.1python3 3.9.7gnu 8.3.0openmpi 4.1.2
debian-11cmake 3.18.1python3 3.9.7gnu 10.2.1openmpi 4.1.2
debian-9cmake 3.18.1python3 3.9.7gnu 6.3.0openmpi 4.1.2
fedora-33cmake 3.18.1python3 3.9.7gnu 10.3.1openmpi 4.1.2
fedora-34cmake 3.18.1python3 3.9.7gnu 11.2.1openmpi 4.1.2
fedora-35cmake 3.18.1python3 3.9.7gnu 11.2.1openmpi 4.1.2
jenkins-cpucmake 3.18.1python3 3.9.7gnu 7.5.0openmpi 4.1.2
jenkins-gpucmake 3.18.1python3 3.9.7gnu 7.5.0openmpi 4.1.2
opensuse-15.2cmake 3.18.1python3 3.9.7gnu 7.5.0openmpi 4.1.2
opensuse-15.3cmake 3.18.1python3 3.9.7gnu 7.5.0openmpi 4.1.2
rockylinux-8cmake 3.18.1python3 3.9.7gnu 8.5.0openmpi 4.1.2
ubuntu-18.04cmake 3.18.1python3 3.9.7gnu 7.5.0openmpi 4.1.2
ubuntu-20.04cmake 3.18.1python3 3.9.7gnu 9.3.0openmpi 4.1.2
ubuntu-21.04cmake 3.18.1python3 3.9.7gnu 10.3.0openmpi 4.1.2
ubuntu-21.10cmake 3.18.1python3 3.9.7gnu 11.2.0openmpi 4.1.2

"How's that for maxed out?"

Last modified: Apr 5, 2022