Make sopt/popt aliases for ssmp/psmp with OMP_NUM_THREADS=1

Makefile

@@ -126,9 +126,18 @@ $(EXE_NAMES) all toolversions extversions extclean libcp2k cp2k_shell exts $(EXT
 
 # stage 2: Store the version target in $(ONEVERSION),
 #          Call make recursively with $(ORIG_TARGET) as target.
-$(VERSION) :
+$(filter-out sopt, popt, $(VERSION)) :
 	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION=$@
 
+sopt:
+	@+echo "Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1."
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION="ssmp"
+	cd $(EXEDIR); ln -sf cp2k.ssmp cp2k.sopt
+popt:
+	@+echo "Version popt is now an alias for psmp with OMP_NUM_THREADS=1."
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION="psmp"
+	cd $(EXEDIR); ln -sf cp2k.psmp cp2k.popt
+
 else
 
 # stage 3: Include arch-file, create dirs, and run makedep.py for given $(ONEVERSION).

src/start/cp2k.F

@@ -39,6 +39,7 @@
 ! **************************************************************************************************
 PROGRAM cp2k
 
+   USE OMP_LIB,                         ONLY: omp_set_num_threads
    USE cp2k_info,                       ONLY: compile_revision,&
                                               cp2k_flags,&
                                               cp2k_version,&
@@ -98,7 +99,7 @@ PROGRAM cp2k
    ALLOCATE (initial_variables(2, 1:0))
 
    ! get command and strip path
-   CALL GET_COMMAND(command, status=ierr)
+   CALL GET_COMMAND_ARGUMENT(0, command, status=ierr)
    CPASSERT(ierr == 0)
    l = LEN_TRIM(command)
    DO i = l, 1, -1
@@ -116,6 +117,12 @@ PROGRAM cp2k
       command_line_error = .TRUE.
    END IF
 
+   ! check if binary was invoked as sopt or popt alias
+   l = LEN_TRIM(command)
+   IF (command(l - 4:l) == ".sopt" .OR. command(l - 4:l) == ".popt") THEN
+      CALL omp_set_num_threads(1)
+   ENDIF
+
    i_arg = 0
    arg_loop: DO WHILE (i_arg < COMMAND_ARGUMENT_COUNT())
       i_arg = i_arg + 1