Label debug output

cp2k · Jan 8, 2020 · 50b3b8a · 50b3b8a
1 parent 4f87de9
commit 50b3b8a
Showing 1 changed file with 15 additions and 7 deletions.
diff --git a/src/force_env_methods.F b/src/force_env_methods.F
@@ -612,7 +612,6 @@ SUBROUTINE force_env_calc_num_pressure(force_env, dx)
                   CALL real_to_scaled(s, ref_pos_shell(i, 1:3), cell_local)
                   CALL scaled_to_real(shell_particles%els(i)%r, s, cell)
                END DO
-
                ! Compute energies
                CALL force_env_calc_energy_force(force_env, &
                                                 calc_force=.FALSE., &
@@ -625,12 +624,21 @@ SUBROUTINE force_env_calc_num_pressure(force_env, dx)
             CALL init_cell(cell)
             numer_stress(ip, iq) = 0.5_dp*(numer_energy(1) - numer_energy(2))/dx_w
             IF (output_unit > 0) THEN
-               WRITE (UNIT=output_unit, FMT="(T7,A,F7.4,A,T27,A,F7.4,A,T49,A)") &
-                  "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
-                  "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
-                  "f(numerical)"
-               WRITE (UNIT=output_unit, FMT="(3(1X,F19.8))") &
-                  numer_energy(1:2), numer_stress(ip, iq)
+               IF (globenv%run_type_id == debug_run) THEN
+                  WRITE (UNIT=output_unit, FMT="(T2,A,T19,A,F7.4,A,T44,A,F7.4,A,T69,A)") &
+                     "DEBUG|", "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
+                     "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
+                     "f(numerical)"
+                  WRITE (UNIT=output_unit, FMT="(T2,A,2(1X,F24.8),1X,F22.8)") &
+                     "DEBUG|", numer_energy(1:2), numer_stress(ip, iq)
+               ELSE
+                  WRITE (UNIT=output_unit, FMT="(T7,A,F7.4,A,T27,A,F7.4,A,T49,A)") &
+                     "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
+                     "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
+                     "f(numerical)"
+                  WRITE (UNIT=output_unit, FMT="(3(1X,F19.8))") &
+                     numer_energy(1:2), numer_stress(ip, iq)
+               END IF
             END IF
          END DO
       END DO