Attached is my input file. I need the new coordinates from the minimization command. I thought getting them from the dump file was the best way. However, I’m not getting any dump file after the run. I also am getting no thermo output. What am I doing wrong?
Thanks,
Anne
inmin.galliumsim (389 Bytes)
Should the word “file” be inserted before your filename, “mindump.galliumsim”?
v/r,
dc
Dear Annie,
dump and thermo command should be before minimize command, change your script to:
…
dump myDump all xyz 1 mindump.galliumsim
dump_modify myDump element ‘Ga’
thermo 1
timestep .001
minimize 1.0e-10 1.0e-10 1000000 100000000
min_style hftn
…
You will have dump file.
Regards,
Sara
Dear Annie,
dump and thermo command should be before minimize command, change your
script to:
well spotted.
...
dump myDump all xyz 1 mindump.galliumsim
dump_modify myDump element 'Ga'thermo 1
timestep .001minimize 1.0e-10 1.0e-10 1000000 100000000
min_style hftn
...You will have dump file.
since for minimizations you usually only care about the final result,
it would be sufficient to use the write_dump command (or write_restart
and then convert the file using restart2data) at the end of the run.
or if you absolutely prefer an xyz style dump, you can download the
write_dump.cpp and write_dump.h files from here:
http://git.icms.temple.edu/git/?p=lammps-icms.git;a=tree;f=src/USER-COLVARS;hb=HEAD
copy them to your src directory, recompile LAMMPS and then you have a
write_dump command with the syntax:
write_dump <group-ID> <dump-style> <filename>
cheers,
axel.