diff --git a/tools/regression-tests/config_gpu.yaml b/tools/regression-tests/config_gpu.yaml new file mode 100644 index 0000000000..d8c9d63e3b --- /dev/null +++ b/tools/regression-tests/config_gpu.yaml @@ -0,0 +1,24 @@ +--- + lmp_binary: "" + nprocs: "4" + args: "-cite none -sf gpu -pk gpu 0" + mpiexec: "mpirun" + mpiexec_numproc_flag: "-np" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + nugget: 1.0 + epsilon: 1e-16