casino_run
Start a CASINO quantum Monte Carlo calculation in a workdir and return immediately; restart or resume to handle interrupted runs.
Instructions
Start a CASINO calculation in workdir and return immediately.
The runtype (vmc, vmc_opt, vmc_dmc, ...) comes from the input file in workdir;
this tool only decides how the binary is launched. The calculation keeps running
after the call returns and after this server is restarted.
A directory that already holds an out is refused, because runqmc appends to it and
the result is two runs in one file. restart and resume are the two ways past that,
and they are opposites -- pass one.
workdir: directory holding input and the wave function files.
nproc: number of MPI processes (vmc_nstep in input is the total over all of them).
version: binary flavour, 'opt' or 'debug'.
restart: delete out and everything else the earlier run left -- .hist files, configs,
optimisation output -- and start the calculation over. Inputs are kept. Destructive:
config.in goes too, so what could have been continued no longer can be. Refused on a
directory whose input haltqmc has set up to continue (NEWRUN : F), because CASINO
then wants the config.in this would delete; casino_stop keeps a copy of the input as
it was, and the reply to the stop says where.
resume: carry the interrupted run on, keeping the work already done. Which of CASINO's
two continuation routes that takes is read out of out, not chosen here: a run that
CASINO stopped on max_cpu_time / max_real_time is continued by runqmc --continue,
and a run that casino_stop halted is continued by a plain runqmc over the input
that haltqmc -u rewrote. The reply says which one under resume. A run that
reached its own end is refused -- there is nothing to continue.
unlock: clear a stale .runqmc.lock left by a runqmc instance that died.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| nproc | No | ||
| resume | No | ||
| unlock | No | ||
| restart | No | ||
| version | No | opt | |
| workdir | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||