Hello all, I want to use pair_style lj/cut/tip4p/long along with compute group/group command. But the following error popps up: Pair style does not support compute group/group I am wondering if there is an alternative method or not? Thanks, M.Meran 2 posts - 2 participants Read full topic

The task is to compute a density profile for a slab, making it less noisy by using a sufficiently large bin. The problem is that the larger the bin, the coarser the profile is. My solution is to compute multiple chunks, whose number is bin/resolution, in this case, I want a spacing of 0.5 A and a bin size of 4 A, hence I need 8 computes. The problem is that I haven’t found an eleg…

Hi all, My LAMMPS version is 21Oct2021 I’m trying to simulate a free surface system with shrink-wrapped (p p s) coordinates. I have output data from a fixed boundary simulation (p p f), so at my initial system, the atoms at z axis are located between the boundaries already. “boundary p p f pair_style lj/cut/coul/msm 14 . . read_data change_box all boundary p p s” results …

Hi all I am looking to replicate a similar study by combing a reax/c potential type with a zbl using a hybrid/overlay. When I see similar input files they define pair_coeff for each of the zbl options (including mixing). For example, pair_coeff 5 2 zbl 18 11 Whenever I specify this mixing I get an error “incorrect args for pair ceofficients” When I remove the mixing it works. D…

Hello, I need to learn how to simulate a magnetic system. How can I find some scripts as examples? 1 post - 1 participant Read full topic

Hi, I compile lammps as shared lib and try to test running example files in python/example. However, there is an error message: Traceback (most recent call last): File “mc.py”, line 31, in lmp = lammps() File “/opt/anaconda3/lib/python3.8/site-packages/lammps/core.py”, line 144, in init self.lib = CDLL(libpath,RTLD_GLOBAL) File “/opt/anaconda3/lib/python3.8/ctypes/init.py”,…

Hi all, I am trying to compute the atomic displacement of a group of atoms to add the work done by external forces in a NEB calculation. If I use the option “final” in the neb command everything seems to work fine, but if I read the path and use the “none” option in the NEB command the displacement seems to be referred to each replica. Is there a way to compute the atomic displace…