Dear Sirs,
while simulating a Couette flow, I am encountering an issue in using the compute “temp/profile” to subtract from the computed temperature the imposed velocity in a NPT run (fix npt). As previously reported by others for NVT simulations (), after the first step I receive a segmentation fault error. This problem is not encountered in purely serial jobs or substituting NPT with NVT fix.This suggests that the bug (if any) might be something concerning the parallel implementation and the change in boxsize due to the pressure control. Moreover, the compute itself is working properly; only when specifying “fix_modify” to “fix npt” the job crashes. I am using the version “LAMMPS (9 Nov 2011)”. This is the part of the input script generating the error: compute newtemp flow temp/profile 1 0 0 y 10 fix 1 flow npt temp 0.8 0.8 1.0 tchain 4 iso 1.0 1.0 10.0 pchain 4 fix_modify 1 temp newtemp I thank you in advance for your response, Best Regards Alberto