always set MPI ranks to 1

easybuilders · Dec 11, 2023 · d553f22 · d553f22
1 parent b7d780e
commit d553f22
Showing 1 changed file with 2 additions and 8 deletions.
diff --git a/easybuild/easyblocks/n/nwchem.py b/easybuild/easyblocks/n/nwchem.py
@@ -458,10 +458,6 @@ def test_cases_step(self):
             test_cases_logfn = os.path.join(self.installdir, config.log_path(), 'test_cases.log')
             test_cases_log = open(test_cases_logfn, "w")
 
-            # ensure parallel is set in case check_readiness_step is skipped
-            if not self.cfg['parallel']:
-                self.set_parallel()
-
             for (testdir, tests) in self.cfg['tests']:
 
                 # run test in a temporary dir
@@ -478,10 +474,8 @@ def test_cases_step(self):
                 max_mpi_ranks = min(self.cfg['parallel'], 4)
                 # run tests
                 for testx in tests:
-                    if testx == 'band.nw' and LooseVersion(self.version) < LooseVersion("7.2"):
-                        n_mpi_ranks = 1
-                    else:
-                        n_mpi_ranks = max_mpi_ranks
+                    # some test cases hang with more than 1 rank on some architectures
+                    n_mpi_ranks = 1
                     cmd = '%s %s' % (self.toolchain.mpi_cmd_for('nwchem', n_mpi_ranks), testx)
                     msg = "Running test '%s' (from %s) in %s..." % (cmd, testdir, tmpdir)
                     self.log.info(msg)