Your NPT constants are way off for LJ units. Try 1.0 for the Tdamp param.
It runs fine for me on 1 or 8 procs, with the current version. I also
get PPPM is 2x faster than Ewald, either on 1 proc or 8.
Steve
Your NPT constants are way off for LJ units. Try 1.0 for the Tdamp param.
It runs fine for me on 1 or 8 procs, with the current version. I also
get PPPM is 2x faster than Ewald, either on 1 proc or 8.
Steve