#Input file for test of PIMD ndtset 6 nsym 1 nstep 8 ecut 5.0 pawecutdg 8.0 prtden 0 prtwf 0 toldff 1.0d-08 #geometry xangst 0.0 0.0 0.0 0.75 0.0 0.0 xangst_lastimg 0.0 0.0 0.0 0.75 0.0 0.0 acell 3*5.0 acell_lastimg 3*5.0 #system natom 2 ntypat 1 znucl 1 typat 1 1 pawovlp 10 !For testing purpose only #ZB sampling kptopt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0.0 0.0 0.0 #general parameters for PIMD amu 1.0 pimass 1.0 mdtemp 600.0 300.0 optcell 0 #NVT dynimage 6*1 nimage 6 ntimimage 5 dtion 5.0 adpimd 0 adpimd_gamma 1. #DATASET 1: langevin + primitive coordinates imgmov1 9 irandom1 1 vis1 5.0d-04 pitransform1 0 #primitive #DATASET 2: langevin + normal mode coordinates imgmov2 9 irandom2 1 vis2 5.0d-04 pitransform2 2 #normal mode #DATASET 3: langevin + staging coordinates imgmov3 9 irandom3 1 vis3 5.0d-04 pitransform3 2 #staging #DATASET 4: Nose-Hoover chains + primitive coordinates imgmov4 13 nnos4 5 qmass4 5*10.0 pitransform4 0 #primitive #DATASET 5: Nose-Hoover chains + normal mode coordinates imgmov5 13 nnos5 5 qmass5 5*10.0 pitransform5 1 #normal mode #DATASET 6: Nose-Hoover chains + staging coordinates imgmov6 13 nnos6 5 qmass6 5*10.0 pitransform6 2 #staging ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t08.out, tolnlines=5, tolabs=2.0e-4, tolrel=6.0e-4, fld_options = -easy #%% psp_files = 1h.atompaw #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = G. Geneste #%% keywords = PIMD, NVT #%% description = #%% Hydrogen molecule: Test the Path-Integral Molecular Dynamics (PIMD) implementation #%% in (N,V,T) ensemble. THe two thermostats (Nose-Hoover chains and Langevin) are tested #%% together with the three coordinate systems (primitive, normal mode, staging). #%% NOTE: MPI run with 2 procs is ok but fldiff comparison fails due to an extra section with #%% --- Pseudopotential description -- #%% topics = PIMD #%%