Install Request: GROMACS 2021.3 with plumed 2.7.2

[heatherkellyucl]

IN:05182413

We don't have a recent plumed for any of the 2021 versions, may as well do this centrally rather than just in the user's home.

This version of GROMACS needs an underlying gcc-libs of at least version 7, using 10.

[heatherkellyucl]

Plumed 2.7.2

• [x] buildscript
• [x] Young
• [x] Kathleen
• [x] Myriad
• [x] Thomas (and Michael)
• [x] modulefile

GROMACS 2021.3

• [x] buildscript
• [x] Young
• [x] Kathleen
• [x] Myriad
• [x] Thomas (and Michael)
• [x] modulefile

[heatherkellyucl]

Plumed's regtests on Young:

+ ERROR in test basic/rt11c/
+ check file basic/rt11c/report.txt for more information
+ ERROR in test basic/rt11e/
+ check file basic/rt11e/report.txt for more information
+ ERROR in test basic/rt28/
+ check file basic/rt28/report.txt for more information
+ ERROR in test basic/rt34/
+ check file basic/rt34/report.txt for more information
+ ERROR in test basic/rt43/
+ check file basic/rt43/report.txt for more information
+ ERROR in test basic/rt67-mpi/  
+ check file basic/rt67-mpi/report.txt for more information
+ ERROR in test basic/rt-make-1/ 
+ check file basic/rt-make-1/report.txt for more information
+ ERROR in test isdb/rt-caliber/ 
+ check file isdb/rt-caliber/report.txt for more information
+ ERROR in test isdb/rt-emmi-gauss/
+ check file isdb/rt-emmi-gauss/report.txt for more information
+ ERROR in test isdb/rt-emmi-gauss-mpi/
+ check file isdb/rt-emmi-gauss-mpi/report.txt for more information
+ ERROR in test isdb/rt-emmi-marginal/
+ check file isdb/rt-emmi-marginal/report.txt for more information
+ ERROR in test isdb/rt-emmi-marginal-mpi/
+ check file isdb/rt-emmi-marginal-mpi/report.txt for more information
+ ERROR in test isdb/rt-emmi-out/
+ check file isdb/rt-emmi-out/report.txt for more information
+ ERROR in test isdb/rt-emmi-out-mpi/
+ check file isdb/rt-emmi-out-mpi/report.txt for more information
+ ERROR in test multicolvar/rt15/
+ check file multicolvar/rt15/report.txt for more information
+ ERROR in test secondarystructure/rt32/
+ check file secondarystructure/rt32/report.txt for more information
+++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Final report:
+ 325 tests performed, 197 tests not applicable
+ 16 errors found
+ Find the bug!
+ To replace references, go to the test directory and
+ type 'make reset'
+++++++++++++++++++++++++++++++++++++++++++++++++++++

Checked the errors: they are all last-digit differences - which is not unusual, iirc. (isdb/rt-caliber is a white space difference).

Done the other clusters - these differences are also only on the AVX512 machines, none on Thomas.

[heatherkellyucl]

Will test one that only builds for AVX again, since that's the reason we limited it to that in the past - AVX2 had these issues.

[heatherkellyucl]

Zero plumed regtest differences when AVX512 not included.

[heatherkellyucl]

There's a problem with this Intel compiler combo and GROMACS 2021.3 (which is probably why 2021.2 without plumed was built with a GNU toolchain instead).

-- Checking for GCC x86 inline asm - supported
CMake Warning at cmake/gmxDetectCpu.cmake:97 (message):
  CPU detection program did not compile on x86 host - this should never
  happen.  It is VERY bad for performance, since you will lose all SIMD
  support.  Please file a bug report.
Call Stack (most recent call first):
  cmake/gmxSetBuildInformation.cmake:65 (gmx_run_cpu_detection)
  cmake/gmxSetBuildInformation.cmake:73 (gmx_get_build_cpu_string)
  CMakeLists.txt:622 (gmx_set_build_information)

Switching to GNU.

[heatherkellyucl]

GROMACS-plumed gcc-10 test build is going.

[heatherkellyucl]

Final builds are going.

[heatherkellyucl]

To use:

module unload -f compilers mpi gcc-libs
module load beta-modules
module load gcc-libs/10.2.0
module load compilers/gnu/10.2.0
module load mpi/openmpi/4.0.5/gnu-10.2.0
module load python3/3.9-gnu-10.2.0
module load libmatheval
module load flex
module load plumed/2.7.2/gnu-10.2.0
module load gromacs/2021.3/plumed/gnu-10.2.0

On Myriad it would be:

module unload -f compilers mpi gcc-libs
module load beta-modules
module load gcc-libs/10.2.0
module load compilers/gnu/10.2.0
module load numactl/2.0.12
module load binutils/2.36.1/gnu-10.2.0
module load ucx/1.9.0/gnu-10.2.0
module load mpi/openmpi/4.0.5/gnu-10.2.0
module load python3/3.9-gnu-10.2.0
module load libmatheval
module load flex
module load plumed/2.7.2/gnu-10.2.0
module load gromacs/2021.3/plumed/gnu-10.2.0

Executables are gmx_mpi, gmx_mpi_d.