Got“Segmentation fault”error when using pair_style reax/c

Hi,

-I compiled lammps with reax option, when I run my input script I got the error “Segmentation fault”. I used safezone and mincap in pair_style reax/c command in the manual, but it didn’t work.
-I created a box with molten silica and water molecules at 4050K and 3200bar(they had already had a chemical reaction), then I added some new H2O into it, and made a new data file using VMD. When I run the input file, I got “Segmentation fault”.
-The information in slurm file is listed below:

Hi,

-I compiled lammps with reax option, when I run my input script I got the error “Segmentation fault”. I used safezone and mincap in pair_style reax/c command in the manual, but it didn’t work.
-I created a box with molten silica and water molecules at 4050K and 3200bar(they had already had a chemical reaction), then I added some new H2O into it, and made a new data file using VMD. When I run the input file, I got “Segmentation fault”.
-The information in slurm file is listed below:

this is useless. we need LAMMPS output, if there is any.

[…]


-I’ll be appreciate it if you could help me with the problem.

this is difficult from remote without having access to all files and all info. i suggest you try to run interactively with just one CPU and using the -echo screen flag, so that you can see which command is being executed when the segmentation fault happens. my suspicion would be, that there is a mismatch between the format of the updated data file and the atom style you are using. another possible source of problems could be overlapping atoms due to the added molecules.

axel.