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apache / airavata / master / . / modules / agent-framework / airavata-agent / application
tree: 620df84a352ca462314bb5174a231ebe5548c1ae [path history] [tgz]
  1. alphafold2.sh
  2. gaussian16.sh
  3. gromacs.sh
  4. namd.sh
  5. pmemd_cuda.sh
  6. pmemd_mpi.sh
  7. psi4.sh
  8. README.md
modules/agent-framework/airavata-agent/application/README.md

Applications Scripts - Agent

NAMD

Expanse

NAMD_CPU_MODULES="cpu/0.17.3b gcc/10.2.0 openmpi/4.1.1"
NAMD_CPU_PATH=/home/scigap/applications/NAMD_3.1alpha2_Linux-x86_64-multicore
NAMD_GPU_MODULES="gpu/0.17.3b"
NAMD_GPU_PATH=/home/scigap/applications/NAMD_3.0.1_Linux-x86_64-multicore-CUDA

Delta

NAMD_CPU_MODULES="openmpi/4.1.6 fftw/3.3.10"
NAMD_CPU_PATH=/sw/namd/NAMD_3.0b3_Linux-x86_64-multicore
NAMD_GPU_MODULES="namd3/2024.02.mulitcore_cuda.s11"
NAMD_GPU_PATH=/sw/namd/NAMD_3.0b3_Linux-x86_64-multicore-CUDA