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lab-cosmo / i-pi-dev_archive

Development version of i-PI
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i-pi + lammps problem #244

Closed changxiaoju closed 2 years ago

changxiaoju commented 2 years ago

I do PIMD using i-pi with lammps. I have 8 beads and 8 xyz position files, and all of them are very different from trajectory dumped by lammps. Is it normal? Which trajectory should i believe? Meanwhile, the thermo information dumped by lammps and i-pi are the same. the i-pi input file: <trajectory filename='pos' stride='1000' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory> <total_steps> 500000 </total_steps> lammps input file: variable NSTEPS equal 4000002 dump trj all atom 10000 out.lammpstrj

ceriottm commented 2 years ago

why are you using this ancient fork? move to https://github.com/i-pi/i-pi and if you still see a problem post a bug there. this repo is effectively read-only, nobody touched it in nearly 4 years.