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Both npt and nst are for variable cell. You should use nst ensemble if you want cell shape, in addition to cell size (also isotropic), to change. You will get full 3x3 stress tensors with nst. Thanks, Wei On Mon, Jan 21, 2019 at 5:01 PM Tse, John <[log in to unmask]<mailto:[log in to unmask]>> wrote: There is no way to do variable cell MD using DLPOLY? Which ensemble should I use? John John S. Tse, Ph.D, D.Sc, FRS Canada University Distinguished Professor University of Saskatchewan Centennial Enhancement Chair Canada Research Chair in Materials Science (2004-2018) Department of Physics 116 Science Place University of Saskatchewan Saskatoon SK, S7N 5B2 Canada Tel: (306) 966 6410 ________________________________________ From: DL_POLY Mailing List <[log in to unmask]<mailto:[log in to unmask]>> on behalf of Lai, Wei <[log in to unmask]<mailto:[log in to unmask]>> Sent: Monday, January 21, 2019 1:47:00 PM To: [log in to unmask]<mailto:[log in to unmask]> Subject: Re: A question on NPT ensemble npt is for isotropic. nst for anisotropic. Thanks, Wei On Mon, Jan 21, 2019 at 2:52 AM Tse, John <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>> wrote: I found something very surprising when running NPT ensemble both with the Berendsen or Martyna-Tobias-Klein thermostat. I found only fluctuations in the the three principal axes but not the off diagonal matrix elements? I am using the following CONTROL file. Did I made any mistake? I found a simple problem with the test input for water with the DLPOLY package as well, John 222-768-ice integration verlet leapfrog # System state information temperature 80.00 pressure 1.000 # Ensemble specification #ensemble npt berendsen 0.5 1.5 ensemble npt mtk 0.8 5.0 # Startup options # Simulation controls timestep 0.001 steps 150000 equilibration 5000 scale 10 print 10 stack 100 stats 10 trajectory 100 10 0 rdf 100 print rdf print vaf # Force cut-offs and controls cutoff 10.00 rvdw cutoff 10.00 # Electrostatics controls ewald precision 1.0E-6 shake 1.0E-6 # Job running time and closedown time job time 100000.00 close time 10.000 finish John S. Tse, Ph.D, D.Sc, FRS Canada University Distinguished Professor University of Saskatchewan Centennial Enhancement Chair Canada Research Chair in Materials Science (2004-2018) Department of Physics 116 Science Place University of Saskatchewan Saskatoon SK, S7N 5B2 Canada Tel: (306) 966 6410 ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_webadmin-3FSUBED1-3DDLPOLY-26A-3D1&d=DwIFAw&c=nE__W8dFE-shTxStwXtp0A&r=uajQVDBVq2Z34fP3hbNE9A&m=0DLfVJDBk1ybntkdhKq5yK-XExMF6OmDeid3yg4xjS4&s=lqj80QjT4OY5cCuXjObEDumdh0aCLOyYfxX8daFPBvc&e= ________________________________ To unsubscribe from the DLPOLY list, click the following link: https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_webadmin-3FSUBED1-3DDLPOLY-26A-3D1&d=DwIFAg&c=nE__W8dFE-shTxStwXtp0A&r=uajQVDBVq2Z34fP3hbNE9A&m=1GDlVTVjjByOb0XUDgYKO1YbbtvrMhOkUK5zDkeRyjk&s=FFK2ZGtw2_lh_IWO-JDIugykvHi2JRZqmD2xFOh0F2k&e= ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_webadmin-3FSUBED1-3DDLPOLY-26A-3D1&d=DwIFAg&c=nE__W8dFE-shTxStwXtp0A&r=uajQVDBVq2Z34fP3hbNE9A&m=1GDlVTVjjByOb0XUDgYKO1YbbtvrMhOkUK5zDkeRyjk&s=FFK2ZGtw2_lh_IWO-JDIugykvHi2JRZqmD2xFOh0F2k&e= ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1