Dear LAMMPS users and developers, I want to use gprof to analyze the time consumption of various functions of Lammps. Lammps version : lammps-23Jun2022 OS: Ubuntu 20.04.3 LTS Arch: X64 I tried some compilation methods, but failed to enable the - pg option. Can you help me? This is what I modified: XXX@dell:~/exp/lammps-23Jun2022/cmake$ git diff diff --git a/cmake/presets/gc…

Dear all, I started working on Free Energy calculations recently and the example scripts included in the lammps distribution were a huge help for me. Thanks a lot for that! I discovered that the data.lmp file used in the CH4hydr example has a mass of 4.008 for the methane-H. The version I am using is 23Jun2022. Although such a typo is probably not the most pressing issue, I want…

Hello Everyone I am trying to match the parameterisation/calibration of EDIP given in the database with the reference paper. I have noticed this is 90% same as in the cited paper.Specifically I have noticed calibration for SI Si Si, C C C , C SI SI, Si C C, IS 100 % same as in cited paper while calibration for Si C Si, C C Si, C SI C is different and i couldnt find it in paper, ca…

I have the following: ERROR: Illegal create_atoms command (…/create_atoms.cpp:233) Last command: create_atoms 4 random 5 ${r_seed} top overlap 7.0 maxtry 100 But it is ok in version (3 Nov 2022). Would you guys please give me the right command for the older version. Thank you! 2 posts - 2 participants Read full topic

I am trying to calculate pressure in reduced unit for rho = 0.448 and T =0.05 Pressure supposed to come approximate to 0.01 but its coming 0.2. Here my lammps script for silicon units metal atom_style atomic boundary p p p #variables variable tmp index 0.05 variable rho1 index 0.489 variable sigma index 2.0951 variable epsilon equal 2.1683 variable dt i…