Testing QUICK using runtest script

This page gives a summary of options available in QUICK runtest script and how to use it. If you want test QUICK manually, you must copy the script from $QUICK_HOME/tools into $QUICK_HOME or installation directory ($installdir). Then execute it as:

./runtest [flags]

Available flags

  • –serial: Tests a serial version. (Default)

  • –mpi: Tests MPI parallel version.

  • –cuda: Tests GPU version that utilizes a single NVIDIA GPU.

  • –cudampi: Tests multi-GPU version that utilizes multiple NVIDIA GPUs (MPI+CUDA).

  • –hip: Tests GPU version that utilizes a single AMD GPU.

  • –hipmpi: Tests multi-GPU version that utilizes multiple AMD GPUs (MPI+HIP).

  • –ene: Run only energy tests.

  • –grad: Run only gradient tests.

  • –opt: Run only geometry optimization tests.

  • –api: Run only api tests.

  • –chk: Run only checkpoint functionality tests.

  • –esp: Run only ESP tests.

  • –full: Run a large set of tests.

  • –nolog: Disable writing output into runtest.log.

  • –help: Prints help.

If the version flags are not specified, the script will try to detect the executables and test them.

Environment variables

  • DO_PARALLEL: Command for launching MPI/MPI+X versions

    Example: DO_PARALLEL=”mpirun -np 2”

  • CUDA_VISIBLE_DEVICES: Comma-seperated list of GPU IDs to use for GPU versions (CUDA/HIP)

    Example: CUDA_VISIBLE_DEVICES=”0,1”

  • HIP_VISIBLE_DEVICES: Comma-seperated list of GPU IDs to use for GPU versions (HIP)

    Example: HIP_VISIBLE_DEVICES=”2,3”

  • PARALLEL_TEST_COUNT: Number of tests to run in parallel using GNU parallel; can be combined with the above 3 variables for parallel testing with applicable QUICK versions

    Example: PARALLEL_TEST_COUNT=”2”

Last updated by Kurt O’Hearn on 04/13/2026.