Fixed mpiexec valgrind command line, enforced a single proc run

tools/regression-tests/config_valgrind.yaml

@@ -1,8 +1,8 @@
 ---
   lmp_binary: ""
-  nprocs: "4"
+  nprocs: "1"
   args: "-cite none"
-  mpiexec: "valgrind --leak-check=full mpirun"
+  mpiexec: "mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes"
   mpiexec_numproc_flag: "-np"
   tolerance:
     PotEng:
@@ -28,15 +28,6 @@
       Press:
         abs: 1e-2
         rel: 1e-4
-  skip:
-    [ in.rigid.poems3,
-      in.rigid.poems4,
-      in.rigid.poems5,
-      in.peptide,
-      in.voronoi,
-      in.voronoi.2d,
-      in.voronoi.data,
-    ]
 
   nugget: 1.0
   epsilon: 1e-16

tools/regression-tests/run_tests.py

@@ -252,7 +252,14 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
         #      then override the setting for this input script
         saved_nprocs = config['nprocs']
         if max_np != int(config['nprocs']):
-            config['nprocs'] = str(max_np)
+            config['nprocs'] = "str(max_np)"
+
+        # if valgrind is used for mem check, the run command will be
+        #   mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes /path/to/lmp_binary -in in.txt
+        # so both mpiexec_numproc_flag and nprocs are empty
+        if 'valgrind' in config['mpiexec']:
+            config['nprocs'] = ""
+            config['mpiexec_numproc_flag'] = ""
 
         result = TestResult(name=input, output="", time="", status="passed")