[lammps-users] illegal minimize command

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1

Hi

I thought it would be good if I attach required files here.
As we can see in log.min file minimizer's working finely, even if I do not
supply ftol.
Is it that it takes 100 as ftol, where 100 is my maxiter?
Can anyone solve the puzzle?

Thank you
Chetan

in.min (1.01 KB)

log.min (2.63 KB)

2

Hi

I thought it would be good if I attach required files here.
As we can see in log.min file minimizer's working finely, even if I do not
supply ftol.
Is it that it takes 100 as ftol, where 100 is my maxiter?
Can anyone solve the puzzle?

chetan,

you have to very carefully check which version you are using.

in newer patchlevels (since mid-april 2008, IIRC) the minimize
command needs four arguments. before it was 3 arguments. the
new argument was inserted at the beginning. now you can set
force and energy tolerance before there was only one tolerance.

cheers,
   axel.

ps.: the dihedral code you posted is not compatible with
the current release. it still uses the old interface to
compute the virial...

3

Hi Axel

I have downloaded 26Jun version from 1st upgrade option on lammps download
page.I have modified original dihedral_multi_harmonic.cpp from this version, so
my new file carries the same interface for virial as this original one.

Also since i can see that first line in minimize.cpp in 24Sept version carries
if(narg!=3) and that in 26th Jun version carres if(narg!=4), it's more
confusing to get illegal minimize error in 26th june version, when i include
ftol.

Thanks,
Chetan

Quoting Axel Kohlmeyer <[email protected]>:

4

Hi Axel

I have downloaded 26Jun version from 1st upgrade option on lammps download
page.I have modified original dihedral_multi_harmonic.cpp from this version, so
my new file carries the same interface for virial as this original one.

Also since i can see that first line in minimize.cpp in 24Sept version carries
if(narg!=3) and that in 26th Jun version carres if(narg!=4), it's more
confusing to get illegal minimize error in 26th june version, when i include
ftol.

please check your output whether you are really using the version
that you think you are using. check your run script and what is
written to stdout.

cheers,
    axel.