diff --git a/src/xtb_matrices.F b/src/xtb_matrices.F index 580897fd32..31f66e0e5d 100644 --- a/src/xtb_matrices.F +++ b/src/xtb_matrices.F @@ -1487,13 +1487,14 @@ CONTAINS CALL cp_warn(__LOCATION__, & "Multiple NONBONDED declaration: "//TRIM(name_atm_a)// & " and "//TRIM(name_atm_b)//" OVERWRITING! ") + !IF (iw > 0) WRITE (iw, *) " FOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) + found = .TRUE. END IF - !IF (iw > 0) WRITE (iw, *) " FOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) - found = .TRUE. END DO ENDIF IF (.NOT. found) THEN CALL pair_potential_single_clean(pot) + !IF (iw > 0) WRITE (iw, *) " NOTFOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) ENDIF ENDDO !jkind ENDDO !ikind @@ -1502,6 +1503,7 @@ CONTAINS IF (do_ewald) THEN CALL ewald_env_get(ewald_env, rcut=ewald_rcut) pot%rcutsq = MAX(pot%rcutsq, ewald_rcut*ewald_rcut) + !IF (iw > 0) WRITE (iw, *) " RCUT ", SQRT(pot%rcutsq), ewald_rcut ENDIF END SUBROUTINE force_field_pack_nonbond_pot_correction