I was running lammps with cuda package (lammps version 5Mar12, cuda library is 4.0) and encountered an unexpected problem, named “unspecified launch failure” from cuda. Tests by disabling other compute had been done and seems the problem is caused by compute stress/atom here. This command is needed prior to compute heat/flux. I am using a tersoff potential for a less than 10000 atoms carbon nanotube with fixed boundary condition.
For this case the error comes from cuda_nve.cu. However, I have other longer input script which had the exactly error message but comes from cuda_wrapper.cu. Also need to note is that it is perfectly ok to run for 1 step however any longer steps will generate the problem I described.
Here below is a shorter version script I had.
boundary f f f
pair_coeff * * C_thermal.tersoff C
region hot block INF INF INF INF 30 60 units box
group hot region hot
compute hotMyKE hot ke/atom
compute hotMyPE hot pe/atom
compute hotMyStress hot stress/atom virial
compute hotFlux hot heat/flux hotMyKE hotMyPE hotMyStress
thermo_style custom step pe ke etotal enthalpy vol press temp c_hotFlux c_hotFlux c_hotFlux
fix 1 all nve
dump 1 all custom 1 SWNT1010_400A_equ.lammpstrj id type x y z vx vy vz