From 419edc093a1045decf73837caed06b392fb7c0b7 Mon Sep 17 00:00:00 2001 From: marcella <40494362+marci73@users.noreply.github.com> Date: Thu, 17 Apr 2025 19:31:48 +0200 Subject: [PATCH] fixed problem with file unit number (#4152) --- src/emd/rt_propagation_output.F | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F index 133e30df3f..9674684bda 100644 --- a/src/emd/rt_propagation_output.F +++ b/src/emd/rt_propagation_output.F @@ -309,17 +309,21 @@ CONTAINS IF (BTEST(cp_print_key_should_output(logger%iter_info, & dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT_INT"), cp_p_file)) THEN + output_unit = cp_logger_get_default_io_unit(logger) unit_nr = cp_print_key_unit_nr(logger, dft_section, & "REAL_TIME_PROPAGATION%PRINT%CURRENT_INT", extension=".dat", is_new_file=new_file) - IF (nspin == 2) THEN - WRITE (UNIT=unit_nr, FMT="(I10,F16.6,6(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, & - j_int(1, 1:3), j_int(2, 1:3) - ELSE - WRITE (UNIT=unit_nr, FMT="(I10,F16.6,3(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, & - j_int(1, 1:3) + IF (output_unit > 0) THEN + IF (nspin == 2) THEN + WRITE (UNIT=unit_nr, FMT="(I10,F16.6,6(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, & + j_int(1, 1:3), j_int(2, 1:3) + ELSE + WRITE (UNIT=unit_nr, FMT="(I10,F16.6,3(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, & + j_int(1, 1:3) + END IF END IF + CALL cp_print_key_finished_output(unit_nr, logger, dft_section, & + "REAL_TIME_PROPAGATION%PRINT%CURRENT_INT") END IF - DEALLOCATE (j_int) IF (BTEST(cp_print_key_should_output(logger%iter_info, &