From e7f0f9be5a2c8e084a6dcc5d2771afa2d7be64e3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 8 Feb 2024 11:37:49 -0600 Subject: [PATCH] Added another example of a config file --- tools/regression-tests/config_gpu.yaml | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) create mode 100644 tools/regression-tests/config_gpu.yaml 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