Installation Issues on M1 Max Macbook Pro

GROMACS version: 2024.1
GROMACS modification: No

Hi, I’ve been trying to install on my MBP and my make check is not passing at 100%, and I’m not sure what’s going on. I’m trying to set this up to also utilize the GPU.

I constructed the build using this command:
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DGMX_MPI=no -DGMX_OPENMP=ON -DOpenMP_{C,CXX}FLAGS=“-Xpreprocessor -fopenmp -l/opt/libomp/includ” -DOpenMP{C,CXX}_LIB_NAMES=omp -DOpenMP_omp_LIBRARY=/opt/homebrew/opt/libomp/libomp.dylib -DREGRESSIONTEST_PATH=/Users/caracallynx/MD/regressiontests-2024.1

The end of my make check states this:

Label Time Summary:
GTest = 25.73 secproc (83 tests)
IntegrationTest = 7.89 sec
proc (26 tests)
MpiTest = 14.86 secproc (19 tests)
QuickGpuTest = 2.74 sec
proc (18 tests)
SlowGpuTest = 49.10 secproc (17 tests)
SlowTest = 15.80 sec
proc (13 tests)
UnitTest = 2.04 sec*proc (44 tests)

Total Test time (real) = 58.01 sec

The following tests FAILED:
1 - GmxapiExternalInterfaceTests (Subprocess aborted)
7 - NbLibSetupTests (Subprocess aborted)
11 - TestUtilsUnitTests (Subprocess aborted)
13 - UtilityUnitTests (Subprocess aborted)
16 - MdlibUnitTest (Subprocess aborted)
17 - AwhTest (Subprocess aborted)
18 - DensityFittingAppliedForcesUnitTest (Subprocess aborted)
19 - QMMMAppliedForcesUnitTest (Subprocess aborted)
20 - ColvarsAppliedForcesUnitTest (Subprocess aborted)
24 - CommandLineUnitTests (Subprocess aborted)
31 - MathUnitTests (Subprocess aborted)
36 - OnlineHelpUnitTests (Subprocess aborted)
37 - OptionsUnitTests (SEGFAULT)
39 - RandomUnitTests (Subprocess aborted)
41 - TableUnitTests (Subprocess aborted)
42 - TaskAssignmentUnitTests (Subprocess aborted)
45 - PullTest (Subprocess aborted)
47 - CompatibilityHelpersTests (Subprocess aborted)
53 - CorrelationsTest (Subprocess aborted)
54 - AnalysisDataUnitTests (Subprocess aborted)
55 - CoordinateIOTests (Subprocess aborted)
56 - TrajectoryAnalysisUnitTests (Subprocess aborted)
59 - FileIOTests (Subprocess aborted)
60 - SelectionUnitTests (Subprocess aborted)
62 - MdrunModulesTests (Failed)
63 - MdrunIOTests (Subprocess aborted)

I also tried doing a barebones build (only accounting for the switch in using the GNU GCC compilers instead of Apple’s Clang) and still get the same failed tests.

Any help would be greatly appreciated.

Thanks!

Update: I changed some of the flags around that I use to build, but I’m getting more or less the same failures.

cmake … -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++
-DGMX_FFT_LIBRARY=fftw3
-DFFTWF_LIBRARY=/opt/arm/armpl_23.10_flang-new_clang_17/lib/libarmpl_lp64.dylib
-DFFTWF_INCLUDE_DIR=/opt/arm/armpl_23.10_flang-new_clang_17/include
-DGMX_GPU=OpenCL
-DGMX_OPENMP=ON
-DREGRESSIONTEST_DOWNLOAD=OFF
-DREGRESSIONTEST_PATH=/Users/caracallynx/MD/regressiontests-2024.1

End testing: Mar 16 00:00 PDT
GTest = 30.70 secproc
IntegrationTest = 14.85 sec
proc
MpiTest = 8.81 secproc
QuickGpuTest = 9.75 sec
proc
SlowGpuTest = 114.95 secproc
SlowTest = 6.59 sec
proc
UnitTest = 9.26 sec*proc

1:GmxapiExternalInterfaceTests
7:NbLibSetupTests
11:TestUtilsUnitTests
13:UtilityUnitTests
16:MdlibUnitTest
17:AwhTest
18:DensityFittingAppliedForcesUnitTest
19:QMMMAppliedForcesUnitTest
20:ColvarsAppliedForcesUnitTest
24:CommandLineUnitTests
29:GpuUtilsUnitTests
31:MathUnitTests
36:OnlineHelpUnitTests
37:OptionsUnitTests
39:RandomUnitTests
41:TableUnitTests
42:TaskAssignmentUnitTests
45:PullTest
47:CompatibilityHelpersTests
53:CorrelationsTest
54:AnalysisDataUnitTests
55:CoordinateIOTests
56:TrajectoryAnalysisUnitTests
59:FileIOTests
60:SelectionUnitTests
62:MdrunModulesTests
63:MdrunIOTests