comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-29 06:35:28 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

add check for RESPA and NVE

Browse source 
svn-origin-rev: 6087
This commit is contained in:
Joost VandeVondele 2007-05-27 10:16:55 +00:00
parent 69fd62871b
commit b8385349ba
2 changed files with 6 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

5
src/input_cp2k_motion.F
View file

@ -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)

3
src/velocity_verlet_control.F
View file

@ -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 )