Upadate LAMMPS pre-configure hook to disable SIMD for ARM + CUDA

Signed-off-by: laraPPr <lara.peeters@ugent.be>

Author: laraPPr

eb_hooks.py

@@ -929,22 +929,46 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
         raise EasyBuildError("WRF-specific hook triggered for non-WRF easyconfig?!")
 
 
-def pre_configure_hook_LAMMPS_zen4(self, *args, **kwargs):
+def pre_configure_hook_LAMMPS_zen4_and_Aarch64_cuda(self, *args, **kwargs):
     """
     pre-configure hook for LAMMPS:
     - set kokkos_arch on x86_64/amd/zen4
+    - Disable SIMD for Aarch64 + cuda builds 
     """
-
+ 
+    # Get cpu_target for zen4 hook
     cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
+ 
+    # Get the dependencies to check CUDA
+    deps = self.cfg.dependencies()
+    cuda_versions = ('12.1.1')
+ 
     if self.name == 'LAMMPS':
-        if self.version in ('2Aug2023_update2', '2Aug2023_update4', '29Aug2024'):
-            if get_cpu_architecture() == X86_64:
-                if cpu_target == CPU_TARGET_ZEN4:
-                    # There is no support for ZEN4 in LAMMPS yet so falling back to ZEN3
-                    self.cfg['kokkos_arch'] = 'ZEN3'
-    else:
-        raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
 
+         # Set kokkos_arch for LAMMPS version which do not have support for versions that do not support ZEN4    
+         if self.version in ('2Aug2023_update2', '2Aug2023_update4', '29Aug2024'):
+             if get_cpu_architecture() == X86_64:
+                 if cpu_target == CPU_TARGET_ZEN4:
+                     # There is no support for ZEN4 in LAMMPS yet so falling back to ZEN3
+                     self.cfg['kokkos_arch'] = 'ZEN3'
+ 
+         # Disable SIMD for specific CUDA versions
+         if self.version == '2Aug2023_update2':
+             if get_cpu_architecture() == AARCH64:
+                 if ('CUDA' in [dep['name'] for dep in deps]):
+                     for dep in deps:
+                         if 'CUDA' == dep['name']:
+                             if dep['version'] in cuda_version:
+                                 cxxflags = os.getenv('CXXFLAGS', '')
+                                 cxxflags = cxxflags.replace('-mcpu=native', '')
+                                 # All ARM targets of 2Aug2023_update are build with ARMV80 or ARM81. 
+                                 # This is not the case for newer versions.
+                                 cxxflags += ' -march=armv8-a+nosimd'
+                                 self.log.info("Setting CXXFLAGS to disable NEON: %s", cxxflags)
+                                 env.setvar('CXXFLAGS', cxxflags)
+ 
+     else:
+         raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
 
 def pre_configure_hook_cmake_system(self, *args, **kwargs):
     """
@@ -1502,7 +1526,7 @@ def post_easyblock_hook(self, *args, **kwargs):
     'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep,
     'OpenBLAS': pre_configure_hook_openblas_optarch_generic,
     'WRF': pre_configure_hook_wrf_aarch64,
-    'LAMMPS': pre_configure_hook_LAMMPS_zen4,
+    'LAMMPS': pre_configure_hook_LAMMPS_zen4_and_Aarch64_cuda,
     'Score-P': pre_configure_hook_score_p,
     'VSEARCH': pre_configure_hook_vsearch,
     'CMake': pre_configure_hook_cmake_system,