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Merge pull request #49 from epfl-cosmo/fix-ipi 

i-PI interface fix
This commit is contained in:
Axel Kohlmeyer 2016-11-19 19:36:13 -05:00 committed by GitHub
parent c78914e7b3 87a5a35bad
commit c982b174a2
2 changed files with 14 additions and 4 deletions
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16
doc/src/fix_ipi.txt
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@ -10,18 +10,19 @@ fix ipi command :h3
[Syntax:]
fix ID group-ID ipi address port \[unix\] :pre
fix ID group-ID ipi address port \[unix\] \[reset\] :pre
ID, group-ID are documented in "fix"_fix.html command
ipi = style name of this fix command
address = internet address (FQDN or IP), or UNIX socket name
port = port number (ignored for UNIX sockets)
optional keyword = {unix}, if present uses a unix socket :ul
optional keyword = {unix}, if present uses a unix socket
optional keyword = {reset}, if present reset electrostatics at each call :ul
[Examples:]
fix 1 all ipi my.server.com 12345
fix 1 all ipi mysocket 666 unix
fix 1 all ipi mysocket 666 unix reset
[Description:]
@ -57,6 +58,15 @@ input are listed in the same order as in the data file of LAMMPS. The
initial configuration is ignored, as it will be substituted with the
coordinates received from i-PI before forces are ever evaluated.
A note of caution when using potentials that contain long-range
electrostatics, or that contain parameters that depend on box size:
all of these options will be initialized based on the cell size in the
LAMMPS-side initial configuration and kept constant during the run.
This is required to e.g. obtain reproducible and conserved forces.
If the cell varies too wildly, it may be advisable to reinitialize
these interactions at each call. This behavior can be requested by
setting the {reset} switch.
[Restart, fix_modify, output, run start/stop, minimize info:]
There is no restart information associated with this fix, since all

2
src/USER-MISC/fix_ipi.cpp
View File

@ -195,7 +195,7 @@ FixIPI::FixIPI(LAMMPS *lmp, int narg, char **arg) :
inet = ((narg > 5) && (strcmp(arg[5],"unix") == 0) ) ? 0 : 1;
master = (comm->me==0) ? 1 : 0;
// check if forces should be reinitialized and set flag
reset_flag = ((narg > 6) || (strcmp(arg[5],"reset") == 0) ) ? 1 : 0;
reset_flag = ((narg > 6 && (strcmp(arg[5],"reset") == 0 )) || ((narg > 5) && (strcmp(arg[5],"reset") == 0)) ) ? 1 : 0;
hasdata = bsize = 0;