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7f4cae4 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 | #!/bin/bash
#CFG --machine_type a3-highgpu-8g
#CFG --zone us-central1-a
#CFG --image_name jhm-macetools-openmm-2025-03-15
#CFG --user jhm
#CFG --project_id angstrom-genmd
#CFG --name ajc-testing
#CFG --provision SPOT
#CFG --restartable True
#CFG --efs_id 10.50.93.218:/ajc_test
source ~/.bashrc
source ~/efs/test/ajc_testing/miniconda3/bin/activate macetools-openmm
which python
mace_run_train\
--name="sclj" \
--train_file="../water_data/train_water.xyz" \
--test_file="../water_data/test_water.xyz" \
--enable_cueq="True" \
--r_max=6.0 \
--model="MACE" \
--interaction_first="RealAgnosticDensityInteractionBlock" \
--interaction="RealAgnosticDensityResidualInteractionBlock" \
--scaling="rms_forces_scaling" \
--E0s="{1: -13.571964772646918,8: -2043.933693071156}" \
--num_workers=12 \
--num_interactions=2 \
--num_channels=128\
--max_L=1 \
--correlation=3 \
--forces_weight=1000 \
--energy_weight=40 \
--weight_decay=1e-8 \
--ema \
--ema_decay=0.995 \
--scheduler_patience=5 \
--clip_grad=1.0 \
--pair_repulsion="SCLJ" \
--distance_transform="Soft" \
--batch_size=32\
--valid_batch_size=32\
--enable_cueq=True \
--max_num_epochs=190\
--patience=50 \
--lr 0.01 \
--swa_lr 1e-3\
--ema \
--swa \
--start_swa=150\
--swa_energy_weight=1000 \
--swa_forces_weight=10 \
--error_table='PerAtomMAE' \
--default_dtype="float64"\
--device='cuda' \
--seed=123 \
--restart_latest \
--save_cpu \
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