please *always* copy the mailing list, do not reply to individual
people only. thanks.
Nothing else....same restart file, same steps.
really?! same LAMMPS version? same hardware? same number of CPUs?
*exact* same input?
computers are much more consistent than humans, you have to provide
proof and some reproducible way of showing that LAMMPS does not
restart properly. it does for me.
axel.
Well I ran the exact same files on the same exact machine using the same exact executable.
Well I ran the exact same files on the same exact machine using the same
exact executable.
you have not yet convinced me. people often say and think they do the
same thing, but then there is some subtle difference. i myself just
ran into that trap again today (see my post on fix deposit), so having
a lot of experience doesn't prevent this. you need to provide real
proof that you are really doing the exact same thing.
then please post a minimal stripped down input deck that shows the
inconsistent behavior. i.e. one input using a data file that generates
the restart and then an input using that restart and the matching
outputs from running the second run multiple times with different
outputs.
axel.
Ran on Mac OS X version 10.8.2 Processor 2x3.06 GHz 6-core Intel Xeon
Memory 12GB.
The input is:
#ethane
units real
atom_style full
boundary p p p
pair_style hybrid lj/charmm/coul/long/opt 10.0 12.0 lj/charmm/coul/charmm 10.0 12.0 0.1 1.0
bond_style harmonic
angle_style cosine/squared
dihedral_style charmm
#improper_style harmonic
special_bonds lj/coul 0.0 0.0 1.0
kspace_style pppm 1.0E-6
read_restart ./nextrestart
#reset_timestep 0
restart 100000 ./restart.surlyn
#LJ stuff
pair_coeff 1 1 lj/charmm/coul/long/opt 0.2052 3.6150
pair_coeff 15 15 lj/charmm/coul/long/opt 0.0469 2.4299
pair_coeff 15 16 lj/charmm/coul/long/opt 0.0573 2.9968
pair_coeff 16 16 lj/charmm/coul/long/opt 0.0700 3.5636
#delr
neighbor 2.0 bin
thermo 100
thermo_style custom step cpu pe etotal temp press vol enthalpy
dump 1 all custom 5000 ./HISTORY.lam id mol type xu yu zu
dump 2 all custom 200000 ./CON.end id mol type q xu yu zu
fix 1 all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0
timestep 1.0
run 100
Output file 1:
5000000 0 -34130.317 -24101.129 296.46528 33.602693 289892.06 -23959.065
5000100 1.6973999 -34077.266 -23979.359 298.49668 3.1480936 289853.1 -23966.051
Loop time of 1.69749 on 24 procs for 100 steps with 11350 atoms
Output 2:
5000000 0 -35514.243 -25485.056 296.46528 15.666431 289892.06 -25418.822
5000100 1.6566861 -35523.321 -25424.21 298.53227 11.6706 289833.2 -25374.879
Loop time of 1.65678 on 24 procs for 100 steps with 11350 atoms