Error: "trouble allocating memory for angleangles list"(msi2lmp.exe)

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1

Dear LAMMPS users and developers,
First of all,Thank you for your attention to this mail.Recently,I am encountering an error when using “msi2lmp.exe”.
When I use “msi2lmp.exe” to make a data file from the “Hap_6_3_5.car” and “Hap_6_3_5.mdf” ,that are exported by Material Studio,the error “trouble allocating memory for angleangles list” will occur and the “msi2lmp.exe” will exit automaticly.
However,there is no problem when I use the “msi2lmp.exe” to make a data file from the “Hap_2_1_1.car” and “Hap_2_1_1.mdf” or the “Hap_1_1_1.car” and “Hap_1_1_1.mdf”.
The “.car” and “.mdf” are attached as follow.The number in the file name “Hap_6_3_5” means that it is a supercell and there are 6, 3, and 5 unit cells respectively in the x-, y- and z-directions.And it is similar to the other file names.
Can anybody take a look and provide some advice for this problem?
Thanks for your attention to my mail again.
Sincerely,
AdamOu

2_1_1.car (14.3 KB)

2_1_1.mdf (14.3 KB)

6_3_5.car (634 KB)

6_3_5.mdf (637 KB)

1_1_1.car (7.22 KB)

1_1_1.mdf (7.35 KB)

2

Axel can answer this as he has worked on msi2lmp recently.

Make sure you are using the most current version (in
the current LAMMPS distro).

Steve

3

Axel can answer this as he has worked on msi2lmp recently.
Make sure you are using the most current version (in
the current LAMMPS distro).

it works for me with the current precompiled LAMMPS binaries:

[[email protected]... msi2lmp]$ rpm -q lammps-openmpi
lammps-openmpi-20131002-5ak.el6.x86_64

[[email protected]... msi2lmp]$ msi2lmp 6_3_5

Running msi2lmp.....

Forcefield: Class I
Forcefield file name: /usr/share/lammps/frc_files/cvff.frc
Reading car file: 6_3_5.car
Reading mdf file: 6_3_5.mdf

Building internal coordinate lists

Reading forcefield file

Get force field parameters for this system

Check parameters for internal consistency
Writing LAMMPS data file 6_3_5.data for Class I force field

Normal program termination

axel.

4

hi,

i just committed a new version of msi2lmp to the LAMMPS-ICMS tree,
which includes some cleanups and fixes a bug that is triggered by your
input deck, but different from the error that you are experiencing
(and more subtle).

http://git.icms.temple.edu/git/?p=lammps-icms.git;a=summary

axel.

p.s.: do you have a published reference for additional parameters, so
that they can be included into the distribution?