****************************************************************** ************* stfc/ccp5 program library package ** D ******** ************* daresbury laboratory general purpose *** L ******* ** ** classical molecular dynamics program **** \ ****** ** DL_POLY ** authors: i.t.todorov & w.smith ***** P ***** ** ** version: 4.10.0 / September 2020 ****** O **** ************* execution on 1 process(es) ******* L *** ************* contributors' list: ******** Y ** ************* ------------------------------------ ************* ************* i.j.bush, h.a.boateng, r.davidchak, ************* ************* m.a.seaton, a.v.brukhno, a.m.elena, ************* ************* s.l.daraszewicz,g.khara,s.t.murphy ************* ************* j.madge,a.b.g.chalk,i.scivetti, ************* ************* j.wilkins ************* ****************************************************************** ****************************************************************** **** birthday: Nov 26 2020 @ 14:52:00 **** **** machine: DESKTOP-15PES0U **** **** builder: dr faustroll **** **** compiler: GCC version 7.3.0 **** **** MPI: v3.1 **** **** MPI libs: Open MPI v2.1.1, package: Open MPI buildd@lcy0 **** **** MPI libs: 1-amd64-009 Distribution, ident: 2.1.1, repo r **** **** MPI libs: ev: v2.1.0-100-ga2fdb5b, May 10, 2017 **** **** executed: 2020-11-26 @ 18:07:18.562 (GMT+08:00) **** ****************************************************************** I/O read method: parallel by using MPI-I/O (assumed) I/O write method: parallel by using MPI-I/O (assumed) *** warning - DD cutoff check: neigh%cutoff = Max(neigh%cutoff,vdws%cutoff,met%rcut,kim_data%cutoff,bond%rcut,2.0_wp*rcter+1.0e-6_wp !!! *** warning issued 40 *** warning - tentative cutoff reset to 7.000 Angstroms !!! *** node/domain decomposition (x,y,z): 1 1 1 warning issued 100 *** warning - primary link cell algorithm has a link cell dimension that is < 3 !!! *** *** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! *** Final link-cell decomposition (x,y,z): 2 2 2 *** pre-scanning stage (set_bounds) DONE *** time elapsed since job start: 0.010 sec ******************************************************************************** *** title: *** *** DL_POLY: Potassium Chloride Test Case *** ******************************************************************************** simulation control parameters simulation temperature (K) 3.0000E+02 selected number of timesteps 2000 equilibration period (steps) 500 warning issued 36 *** warning - DL_POLY_2/Classic directive 'mult(iple timestep)' defaulted to *** *** DL_POLY_4 directive 'infrequent k-space SPME evaluation' !!! *** data printing interval (steps) 10 statistics file interval 10 temperature scaling on (during equilibration) temperature scaling interval 10 scaled restart requested (starting a new simulation) real space cutoff (Angs) 7.0000E+00 vdw cutoff (Angs) 7.0000E+00 warning issued 35 *** warning - DL_POLY_2/Classic directive 'delr - Verlet shell strip cutoff' defaulted to *** *** DL_POLY_4 directive 'neigh%padding - real space cutoff padding option' *** *** neigh%padding=Max(neigh%padding,delr/4) !!! *** cutoff padding (Angs) 2.5000E-01 Electrostatics : Smooth Particle Mesh Ewald Ewald sum precision 1.0000E-06 Ewald convergence parameter (A^-1) 4.6582E-01 Ewald kmax1 kmax2 kmax3 (x2) 18 18 18 k-space evaluation interval (steps) 1 Ensemble : NPT anisotropic Nose-Hoover (Melchionna) thermostat relaxation time (ps) 1.0000E-01 barostat relaxation time (ps) 1.0000E+00 warning issued 200 *** warning - CONFIG contains positions only !!! *** ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=DLPOLY&A=1