Dear all,
I have input file containing the following command:
variable temperature equal 1400.0
fix ffree freeblk npt temp {temperature} {temperature} 0.1 iso 0.0 0.0 1.0
fix ffix fixblk rigid/nvt group 1 fixblk temp {temperature} {temperature} 0.1
run 2000000
when using the current version (22 Mar 2013) of lammps, I got an error message for the fix rigid/nvt, but it worked well with version 10 Jan 2011. I checked the new manual and didn’t find anything wrong. Suggestions appreciated.
Chunguang
Current version:
~/workdir$ lammps_serial < in.eam -var home $HOME
LAMMPS (22 Mar 2013)
Reading restart file …
WARNING: Restart file version does not match LAMMPS version (read_restart.cpp:470)
restart file = 15 Jan 2011, LAMMPS = 22 Mar 2013
WARNING: Restart file used different # of processors (read_restart.cpp:517)
triclinic box = (-0.496404 -0.496404 -0.496404) to (56.0813 56.0813 56.0813) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
9826 atoms
15 atoms in group fixblk
30 atoms in group fixblk
45 atoms in group fixblk
60 atoms in group fixblk
65 atoms in group fixblk
80 atoms in group fixblk
95 atoms in group fixblk
101 atoms in group fixblk
9725 atoms in group freeblk
Resetting global state of Fix ffree Style npt from restart file info
ERROR: Invalid fix style (modify.cpp:700)
Old version:
~/workdir$ ~/code/lammps/lammps-10Jan11/src/lmp_linux < in.eam -var home $HOME
LAMMPS (10 Jan 2011)
Reading restart file …
WARNING: Restart file version does not match LAMMPS version
restart file = 15 Jan 2011, LAMMPS = 10 Jan 2011
WARNING: Restart file used different # of processors
triclinic box = (-0.496404 -0.496404 -0.496404) to (56.0813 56.0813 56.0813) with tilt (0 0 0)
1 by 1 by 1 processor grid
9826 atoms
15 atoms in group fixblk
30 atoms in group fixblk
45 atoms in group fixblk
60 atoms in group fixblk
65 atoms in group fixblk
80 atoms in group fixblk
95 atoms in group fixblk
101 atoms in group fixblk
9725 atoms in group freeblk
Resetting global state of Fix ffree Style npt from restart file info
1 rigid bodies with 101 atoms
Resetting global state of Fix ffix Style rigid/nvt from restart file info
Setting up run …
Memory usage per processor = 9.37518 Mbytes
Step freetemp PotEng freeke TotEng Volume Press
3400000 1350.9378 -45807.788 1698.0283 -44109.677 181107.34 -3392.695
…