Reduce maximum system size for default distance check

cp2k · Oct 26, 2021 · ab39009 · ab39009
1 parent 32b7dab
commit ab39009
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/src/input_cp2k_subsys.F b/src/input_cp2k_subsys.F
@@ -380,7 +380,7 @@ SUBROUTINE create_subsys_print_section(section)
                           description="Minimum allowed distance between two atoms. "// &
                           "A warning is printed, if a smaller interatomic distance is encountered. "// &
                           "The check is disabled for the threshold value 0 which is the default "// &
-                          "for systems with more than 3000 atoms (otherwise 0.5 A)."// &
+                          "for systems with more than 2000 atoms (otherwise 0.5 A)."// &
                           "The run is aborted, if an interatomic distance is smaller than the absolute "// &
                           "value of a negative threshold value.", &
                           default_r_val=0.5_dp*bohr, unit_str="angstrom")

diff --git a/src/particle_methods.F b/src/particle_methods.F
@@ -648,7 +648,7 @@ SUBROUTINE write_particle_distances(particle_set, cell, subsys_section)
 
       ! Compute interatomic distances only if their printout or check is explicitly requested
       ! Disable the default check for systems with more than 3000 atoms
-      IF (explicit .OR. (iw > 0) .OR. (natom <= 3000)) THEN
+      IF (explicit .OR. (iw > 0) .OR. (natom <= 2000)) THEN
          IF (dab_min > 0.0_dp) THEN
             dab_warn = dab_min*conv
          ELSE IF (dab_min < 0.0_dp) THEN