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AmberTools21+Amber20 Build Report

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

Versions:

  • Amber20: update.12
  • AmberTools21: update.11

Installation using cmake

Container OS cmake_configure install # bin files # installed files
centos-717918215
centos-817918231
cuda-10.1-centos718818304
cuda-10.1-ubuntu18.0418818322
cuda-11.4-centos818818341
cuda-11.4-ubuntu20.0418818349
debian-1017918231
debian-1117918234
debian-917918230
fedora-3317918234
fedora-3417918243
jenkins-cpu17318192
jenkins-gpu18218281
opensuse-15.217918228
opensuse-15.317918227
ubuntu-18.0417918228
ubuntu-20.0417918231
ubuntu-21.0417918234

CPU test results

results are displayed as passed/failed/errors

Container OS at_serial at_openmp at_parallel amber_serial amber_parallel
centos-7 2684/1/0 883/0/0 1362/0/0 162/0/0 149/1/0
centos-8 2684/1/0 883/0/0 1358/4/0 161/1/0 149/1/0
cuda-10.1-centos7 2684/1/0 883/0/0 1362/0/0 162/0/0 149/1/0
cuda-10.1-ubuntu18.04 2684/1/0 883/0/0 1361/1/0 162/0/0 149/1/0
cuda-11.4-centos8 2684/1/0 883/0/0 1358/4/0 161/1/0 149/1/0
cuda-11.4-ubuntu20.04 2682/3/0 883/0/0 1356/6/0 162/0/0 149/1/0
debian-10 2684/1/0 883/0/0 1361/1/0 161/1/0 149/1/0
debian-11 2682/3/0 883/0/0 1360/2/0 161/1/0 149/1/0
debian-9 2684/1/0 883/0/0 1362/0/0 161/1/0 149/1/0
fedora-33 2682/3/0 883/0/0 1357/5/0 161/1/0 149/1/0
fedora-34 2672/3/1 883/0/0 1357/5/0 161/1/0 149/1/0
jenkins-cpu 2674/3/0 883/0/0 1354/0/0 154/0/0 141/1/0
jenkins-gpu 2674/3/0 883/0/0 1354/0/0 154/0/0 141/1/0
opensuse-15.2 2684/1/0 883/0/0 1358/4/0 162/0/0 149/1/0
opensuse-15.3 2684/1/0 883/0/0 1362/0/0 162/0/0 149/1/0
ubuntu-18.04 2684/1/0 883/0/0 1361/1/0 162/0/0 149/1/0
ubuntu-20.04 2682/3/0 883/0/0 1356/6/0 162/0/0 149/1/0
ubuntu-21.04 2682/3/0 883/0/0 1356/6/0 161/1/0 149/1/0

GPU test results

results are displayed as passed/failed/errors

Container OS at_cuda_serial amber_cuda_serial amber_cuda_parallel
cuda-10.1-centos7 873/3/0 248/1/0 148/0/0
cuda-10.1-ubuntu18.04 873/3/0 248/1/0 148/0/0
cuda-11.4-centos8 872/4/0 242/7/0 135/13/0
cuda-11.4-ubuntu20.04 872/4/0 242/7/0 135/13/0
jenkins-gpu 873/3/0 240/1/0 140/0/0

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-7cmake 3.18.1python3 3.9.5gnu 4.8.5openmpi 4.1.2
centos-8cmake 3.18.1python3 3.9.5gnu 8.5.0openmpi 4.1.2
cuda-10.1-centos7cmake 3.18.1python3 3.9.5gnu 4.8.5openmpi 4.1.2
cuda-10.1-ubuntu18.04cmake 3.18.1python3 3.9.5gnu 7.5.0openmpi 4.1.2
cuda-11.4-centos8cmake 3.18.1python3 3.9.5gnu 8.5.0openmpi 4.1.2
cuda-11.4-ubuntu20.04cmake 3.18.1python3 3.9.5gnu 9.3.0openmpi 4.1.2
debian-10cmake 3.18.1python3 3.9.5gnu 8.3.0openmpi 4.1.2
debian-11cmake 3.18.1python3 3.9.5gnu 10.2.1openmpi 4.1.2
debian-9cmake 3.18.1python3 3.9.5gnu 6.3.0openmpi 4.1.2
fedora-33cmake 3.18.1python3 3.9.5gnu 10.3.1openmpi 4.1.2
fedora-34cmake 3.18.1python3 3.9.5gnu 11.2.1openmpi 4.1.2
jenkins-cpucmake 3.18.1python3 3.9.5gnu 7.5.0openmpi 4.1.2
jenkins-gpucmake 3.18.1python3 3.9.5gnu 7.5.0openmpi 4.1.2
opensuse-15.2cmake 3.18.1python3 3.9.5gnu 7.5.0openmpi 4.1.2
opensuse-15.3cmake 3.18.1python3 3.9.5gnu 7.5.0openmpi 4.1.2
ubuntu-18.04cmake 3.18.1python3 3.9.5gnu 7.5.0openmpi 4.1.2
ubuntu-20.04cmake 3.18.1python3 3.9.5gnu 9.3.0openmpi 4.1.2
ubuntu-21.04cmake 3.18.1python3 3.9.5gnu 10.3.0openmpi 4.1.2

"How's that for maxed out?"

Last modified: Jan 2, 2022