Initial commit: RoseTTAFold-All-Atom configured for Wes with Harbor images and s3:// paths

rf2aa/SE3Transformer/scripts/benchmark_train_multi_gpu.sh

@@ -0,0 +1,19 @@
+#!/usr/bin/env bash
+# Script to benchmark multi-GPU training performance, with bases precomputation
+
+# CLI args with defaults
+BATCH_SIZE=${1:-240}
+AMP=${2:-true}
+
+python -m torch.distributed.run --nnodes=1 --nproc_per_node=gpu --max_restarts 0 --module \
+  se3_transformer.runtime.training \
+  --amp "$AMP" \
+  --batch_size "$BATCH_SIZE" \
+  --epochs 6 \
+  --use_layer_norm \
+  --norm \
+  --save_ckpt_path model_qm9.pth \
+  --task homo \
+  --precompute_bases \
+  --seed 42 \
+  --benchmark