From b8385349ba8bb1f231c2932a8f4cdc9769ff4115 Mon Sep 17 00:00:00 2001 From: Joost VandeVondele Date: Sun, 27 May 2007 10:16:55 +0000 Subject: [PATCH] add check for RESPA and NVE svn-origin-rev: 6087 --- src/input_cp2k_motion.F | 5 +++-- src/velocity_verlet_control.F | 3 +++ 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/src/input_cp2k_motion.F b/src/input_cp2k_motion.F index 49def6e679..7c709a3d35 100644 --- a/src/input_cp2k_motion.F +++ b/src/input_cp2k_motion.F @@ -2643,10 +2643,11 @@ SUBROUTINE create_respa_section(section, error) IF (.NOT. failure) THEN CALL section_create(section,name="RESPA",& - description="RESPA specific parameters. RESPA exploits multiple force_eval."//& + description="Multiple timestep integration based on RESPA (implemented for NVE only)."//& + " RESPA exploits multiple force_eval."//& " In this case the order of the force_eval maps "//& " the order of the respa shells from the slowest to the fastest force evaluation."//& - " Most of the times force_evals share the same subsys. It's enough then to specify the "//& + " If force_evals share the same subsys, it's enough then to specify the "//& " subsys in the force_eval corresponding at the first index in the multiple_force_eval list",& n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) diff --git a/src/velocity_verlet_control.F b/src/velocity_verlet_control.F index b1fb712069..e965ee5032 100644 --- a/src/velocity_verlet_control.F +++ b/src/velocity_verlet_control.F @@ -87,6 +87,9 @@ SUBROUTINE velocity_verlet ( md_env, error ) ! get in_use CALL force_env_get ( force_env=force_env_p ( 1 ) % force_env, in_use=in_use ,error=error) + IF(simpar%do_respa .AND. nve_ensemble.NE.simpar % ensemble)THEN + CALL stop_program ( 'velocity_verlet','respa integrator not implemented for this ensemble') + END IF SELECT CASE ( in_use ) CASE ( use_fist_force ) SELECT CASE ( simpar % ensemble )