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-8 | ✅ | ✅ | 181 | 18866 |
| cuda-10.1-ubuntu18.04 | ✅ | ✅ | 191 | 18483 |
| cuda-11.4-centos8 | ✅ | ✅ | 191 | 18488 |
| cuda-11.4-ubuntu20.04 | ✅ | ✅ | 191 | 18488 |
| debian-10 | ✅ | ✅ | 181 | 18865 |
| debian-11 | ✅ | ✅ | 181 | 18868 |
| debian-9 | ✅ | ✅ | 181 | 18864 |
| fedora-33 | ✅ | ✅ | 181 | 18869 |
| fedora-34 | ✅ | ✅ | 181 | 18869 |
| fedora-35 | ✅ | ✅ | 181 | 18868 |
| jenkins-cpu | ✅ | ✅ | 175 | 18831 |
| jenkins-gpu | ✅ | ✅ | 185 | 18457 |
| opensuse-15.2 | ✅ | ✅ | 181 | 18863 |
| opensuse-15.3 | ✅ | ✅ | 181 | 18863 |
| rockylinux-8 | ✅ | ✅ | 181 | 18866 |
| ubuntu-18.04 | ✅ | ✅ | 181 | 18861 |
| ubuntu-20.04 | ✅ | ✅ | 181 | 18866 |
| ubuntu-21.04 | ✅ | ✅ | 181 | 18869 |
| ubuntu-21.10 | ✅ | ✅ | 181 | 18868 |
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-8 | cmake 3.18.1 | python3 3.9.7 | gnu 8.5.0 | openmpi 4.1.2 |
| cuda-10.1-ubuntu18.04 | cmake 3.18.1 | python3 3.9.7 | gnu 7.5.0 | openmpi 4.1.2 |
| cuda-11.4-centos8 | cmake 3.18.1 | python3 3.9.7 | gnu 8.5.0 | openmpi 4.1.2 |
| cuda-11.4-ubuntu20.04 | cmake 3.18.1 | python3 3.9.7 | gnu 9.3.0 | openmpi 4.1.2 |
| debian-10 | cmake 3.18.1 | python3 3.9.7 | gnu 8.3.0 | openmpi 4.1.2 |
| debian-11 | cmake 3.18.1 | python3 3.9.7 | gnu 10.2.1 | openmpi 4.1.2 |
| debian-9 | cmake 3.18.1 | python3 3.9.7 | gnu 6.3.0 | openmpi 4.1.2 |
| fedora-33 | cmake 3.18.1 | python3 3.9.7 | gnu 10.3.1 | openmpi 4.1.2 |
| fedora-34 | cmake 3.18.1 | python3 3.9.7 | gnu 11.2.1 | openmpi 4.1.2 |
| fedora-35 | cmake 3.18.1 | python3 3.9.7 | gnu 11.2.1 | openmpi 4.1.2 |
| jenkins-cpu | cmake 3.18.1 | python3 3.9.7 | gnu 7.5.0 | openmpi 4.1.2 |
| jenkins-gpu | cmake 3.18.1 | python3 3.9.7 | gnu 7.5.0 | openmpi 4.1.2 |
| opensuse-15.2 | cmake 3.18.1 | python3 3.9.7 | gnu 7.5.0 | openmpi 4.1.2 |
| opensuse-15.3 | cmake 3.18.1 | python3 3.9.7 | gnu 7.5.0 | openmpi 4.1.2 |
| rockylinux-8 | cmake 3.18.1 | python3 3.9.7 | gnu 8.5.0 | openmpi 4.1.2 |
| ubuntu-18.04 | cmake 3.18.1 | python3 3.9.7 | gnu 7.5.0 | openmpi 4.1.2 |
| ubuntu-20.04 | cmake 3.18.1 | python3 3.9.7 | gnu 9.3.0 | openmpi 4.1.2 |
| ubuntu-21.04 | cmake 3.18.1 | python3 3.9.7 | gnu 10.3.0 | openmpi 4.1.2 |
| ubuntu-21.10 | cmake 3.18.1 | python3 3.9.7 | gnu 11.2.0 | openmpi 4.1.2 |
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