run: finished setup_and_run_two_a6000.sh

3 files changed, 164 insertions, 0 deletions

diff --git a/run_two_a6000_72h.sbatch b/run_two_a6000_72h.sbatch
new file mode 100644
index 0000000..ca9fb64
--- /dev/null
+++ b/run_two_a6000_72h.sbatch
@@ -0,0 +1,41 @@
+#!/bin/bash
+#SBATCH --job-name=rrog-gnn-2xa6000
+#SBATCH --output=slurm-rrog-gnn-%j.out
+#SBATCH --error=slurm-rrog-gnn-%j.err
+#SBATCH --time=72:00:00
+#SBATCH --account=orion
+#SBATCH --partition=orion
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --gres=gpu:a6000:2
+#SBATCH --cpus-per-task=16
+#SBATCH --mem=128G
+
+set -euo pipefail
+
+ROOT_DIR="${ROOT_DIR:-/orion/u/oscarwan/rrog-gnn-runner}"
+cd "${ROOT_DIR}"
+
+echo "Host: $(hostname)"
+echo "Job ID: ${SLURM_JOB_ID:-local}"
+echo "Workdir: $(pwd)"
+echo "CUDA_VISIBLE_DEVICES=${CUDA_VISIBLE_DEVICES:-unset}"
+echo "SKIP_SETUP=${SKIP_SETUP:-0}"
+echo "ZINC_DEVICE=${ZINC_DEVICE:-cuda:0}"
+echo "OGB_DEVICE=${OGB_DEVICE:-cuda:1}"
+echo "ZINC_EPOCHS=${ZINC_EPOCHS:-200}"
+echo "OGB_EPOCHS=${OGB_EPOCHS:-100}"
+echo "OGB_TASK=${OGB_TASK:-ogbg-molhiv}"
+echo "SEED=${SEED:-0}"
+
+nvidia-smi
+
+[[ -x ./scripts/setup_and_run_two_a6000.sh ]] || {
+  echo "FATAL: missing executable ./scripts/setup_and_run_two_a6000.sh"
+  exit 1
+}
+
+# This intentionally delegates to the repository's one-command runner unchanged.
+# Override repo-supported options with sbatch --export, e.g.:
+#   sbatch --export=ALL,SKIP_SETUP=1 run_two_a6000_72h.sbatch
+./scripts/setup_and_run_two_a6000.sh
diff --git a/slurm-rrog-gnn-15967778.err b/slurm-rrog-gnn-15967778.err
new file mode 100644
index 0000000..e69de29
--- /dev/null
+++ b/slurm-rrog-gnn-15967778.err
diff --git a/slurm-rrog-gnn-15967778.out b/slurm-rrog-gnn-15967778.out
new file mode 100644
index 0000000..22f4f29
--- /dev/null
+++ b/slurm-rrog-gnn-15967778.out
@@ -0,0 +1,123 @@
+Host: oriong13.stanford.edu
+Job ID: 15967778
+Workdir: /orion/u/oscarwan/rrog-gnn-runner
+CUDA_VISIBLE_DEVICES=0,1
+SKIP_SETUP=1
+ZINC_DEVICE=cuda:0
+OGB_DEVICE=cuda:1
+ZINC_EPOCHS=200
+OGB_EPOCHS=100
+OGB_TASK=ogbg-molhiv
+SEED=0
+Sun Jun 21 17:12:56 2026       
++-----------------------------------------------------------------------------------------+
+| NVIDIA-SMI 580.82.07              Driver Version: 580.82.07      CUDA Version: 13.0     |
++-----------------------------------------+------------------------+----------------------+
+| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
+| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
+|                                         |                        |               MIG M. |
+|=========================================+========================+======================|
+|   0  NVIDIA RTX A6000               On  |   00000000:01:00.0 Off |                  Off |
+| 30%   37C    P8             18W /  250W |       1MiB /  49140MiB |      0%      Default |
+|                                         |                        |                  N/A |
++-----------------------------------------+------------------------+----------------------+
+|   1  NVIDIA RTX A6000               On  |   00000000:E1:00.0 Off |                  Off |
+| 30%   36C    P8             21W /  250W |       1MiB /  49140MiB |      0%      Default |
+|                                         |                        |                  N/A |
++-----------------------------------------+------------------------+----------------------+
+
++-----------------------------------------------------------------------------------------+
+| Processes:                                                                              |
+|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
+|        ID   ID                                                               Usage      |
+|=========================================================================================|
+|  No running processes found                                                             |
++-----------------------------------------------------------------------------------------+
+[launch] ZINC-cycle56 on cuda:0
+[launch] ogbg-molhiv on cuda:1
+[pids] zinc=2935253 ogb=2935254
+[done] collecting summaries
+
+ZINC-cycle56 classic baseline
+| task | backbone | n | val MAE-sum | test MAE-sum |
+| --- | --- | --- | --- | --- |
+| zinc-cycle56 | appnp | 1 | 1.0040 +/- 0.0000 | 1.0183 +/- 0.0000 |
+| zinc-cycle56 | arma | 1 | 0.3456 +/- 0.0000 | 0.3406 +/- 0.0000 |
+| zinc-cycle56 | cheb | 1 | 0.4038 +/- 0.0000 | 0.3887 +/- 0.0000 |
+| zinc-cycle56 | film | 1 | 0.4906 +/- 0.0000 | 0.4998 +/- 0.0000 |
+| zinc-cycle56 | gatv2 | 1 | 0.4084 +/- 0.0000 | 0.4012 +/- 0.0000 |
+| zinc-cycle56 | gcn | 1 | 0.5821 +/- 0.0000 | 0.5854 +/- 0.0000 |
+| zinc-cycle56 | gen | 1 | 0.3961 +/- 0.0000 | 0.3854 +/- 0.0000 |
+| zinc-cycle56 | gin | 1 | 0.2981 +/- 0.0000 | 0.2725 +/- 0.0000 |
+| zinc-cycle56 | gine | 1 | 0.2387 +/- 0.0000 | 0.2317 +/- 0.0000 |
+| zinc-cycle56 | graphconv | 1 | 0.3507 +/- 0.0000 | 0.3462 +/- 0.0000 |
+| zinc-cycle56 | graphsage | 1 | 0.4134 +/- 0.0000 | 0.4179 +/- 0.0000 |
+| zinc-cycle56 | mf | 1 | 0.3051 +/- 0.0000 | 0.3031 +/- 0.0000 |
+| zinc-cycle56 | pna | 1 | 0.1565 +/- 0.0000 | 0.1539 +/- 0.0000 |
+| zinc-cycle56 | resgated | 1 | 0.3183 +/- 0.0000 | 0.3168 +/- 0.0000 |
+| zinc-cycle56 | sgc | 1 | 0.6287 +/- 0.0000 | 0.6432 +/- 0.0000 |
+| zinc-cycle56 | tag | 1 | 0.2889 +/- 0.0000 | 0.2831 +/- 0.0000 |
+| zinc-cycle56 | transformer | 1 | 0.3837 +/- 0.0000 | 0.3760 +/- 0.0000 |
+
+ZINC-cycle56 delta vs matching classic
+| task | backbone | compute | n | val score (improvement) | test score (improvement) |
+| --- | --- | --- | --- | --- | --- |
+| zinc-cycle56 | appnp | fixed-rrog-T1-ns3+trace | 1 | 0.9730 (0.0310) | 0.9845 (0.0338) |
+| zinc-cycle56 | arma | fixed-rrog-T1-ns3+trace | 1 | 0.2414 (0.1042) | 0.2378 (0.1028) |
+| zinc-cycle56 | cheb | fixed-rrog-T1-ns3+trace | 1 | 0.2896 (0.1143) | 0.2830 (0.1057) |
+| zinc-cycle56 | film | fixed-rrog-T1-ns3+trace | 1 | 0.6898 (-0.1993) | 0.6643 (-0.1646) |
+| zinc-cycle56 | gatv2 | fixed-rrog-T1-ns3+trace | 1 | 0.3155 (0.0929) | 0.3121 (0.0891) |
+| zinc-cycle56 | gcn | fixed-rrog-T1-ns3+trace | 1 | 0.4380 (0.1441) | 0.4603 (0.1251) |
+| zinc-cycle56 | gen | fixed-rrog-T1-ns3+trace | 1 | 0.3554 (0.0407) | 0.3405 (0.0450) |
+| zinc-cycle56 | gin | fixed-rrog-T1-ns3+trace | 1 | 0.2269 (0.0711) | 0.2222 (0.0502) |
+| zinc-cycle56 | gine | fixed-rrog-T1-ns3+trace | 1 | 0.1641 (0.0745) | 0.1509 (0.0808) |
+| zinc-cycle56 | graphconv | fixed-rrog-T1-ns3+trace | 1 | 0.2091 (0.1416) | 0.2060 (0.1402) |
+| zinc-cycle56 | graphsage | fixed-rrog-T1-ns3+trace | 1 | 0.3381 (0.0753) | 0.3407 (0.0772) |
+| zinc-cycle56 | mf | fixed-rrog-T1-ns3+trace | 1 | 0.1987 (0.1065) | 0.1911 (0.1120) |
+| zinc-cycle56 | pna | fixed-rrog-T1-ns3+trace | 1 | 0.1216 (0.0349) | 0.1056 (0.0483) |
+| zinc-cycle56 | resgated | fixed-rrog-T1-ns3+trace | 1 | 0.1834 (0.1350) | 0.1765 (0.1403) |
+| zinc-cycle56 | sgc | fixed-rrog-T1-ns3+trace | 1 | 0.5008 (0.1278) | 0.5066 (0.1366) |
+| zinc-cycle56 | tag | fixed-rrog-T1-ns3+trace | 1 | 0.1410 (0.1479) | 0.1386 (0.1445) |
+| zinc-cycle56 | transformer | fixed-rrog-T1-ns3+trace | 1 | 0.3092 (0.0744) | 0.3268 (0.0491) |
+
+Classic baseline: task x backbone
+| task | backbone | metric | n | val | test |
+| --- | --- | --- | --- | --- | --- |
+| ogbg-molhiv | appnp | rocauc | 1 | 0.7675 +/- 0.0000 | 0.7000 +/- 0.0000 |
+| ogbg-molhiv | arma | rocauc | 1 | 0.7872 +/- 0.0000 | 0.7296 +/- 0.0000 |
+| ogbg-molhiv | cheb | rocauc | 1 | 0.7831 +/- 0.0000 | 0.7282 +/- 0.0000 |
+| ogbg-molhiv | film | rocauc | 1 | 0.7922 +/- 0.0000 | 0.7842 +/- 0.0000 |
+| ogbg-molhiv | gatv2 | rocauc | 1 | 0.7835 +/- 0.0000 | 0.7563 +/- 0.0000 |
+| ogbg-molhiv | gcn | rocauc | 1 | 0.7754 +/- 0.0000 | 0.7198 +/- 0.0000 |
+| ogbg-molhiv | gen | rocauc | 1 | 0.7530 +/- 0.0000 | 0.7314 +/- 0.0000 |
+| ogbg-molhiv | gin | rocauc | 1 | 0.8167 +/- 0.0000 | 0.7724 +/- 0.0000 |
+| ogbg-molhiv | gine | rocauc | 1 | 0.7942 +/- 0.0000 | 0.7445 +/- 0.0000 |
+| ogbg-molhiv | graphconv | rocauc | 1 | 0.7707 +/- 0.0000 | 0.7108 +/- 0.0000 |
+| ogbg-molhiv | graphsage | rocauc | 1 | 0.7969 +/- 0.0000 | 0.7625 +/- 0.0000 |
+| ogbg-molhiv | mf | rocauc | 1 | 0.7845 +/- 0.0000 | 0.7074 +/- 0.0000 |
+| ogbg-molhiv | pna | rocauc | 1 | 0.7780 +/- 0.0000 | 0.7648 +/- 0.0000 |
+| ogbg-molhiv | resgated | rocauc | 1 | 0.8144 +/- 0.0000 | 0.7242 +/- 0.0000 |
+| ogbg-molhiv | sgc | rocauc | 1 | 0.7479 +/- 0.0000 | 0.7019 +/- 0.0000 |
+| ogbg-molhiv | tag | rocauc | 1 | 0.7528 +/- 0.0000 | 0.7255 +/- 0.0000 |
+| ogbg-molhiv | transformer | rocauc | 1 | 0.7617 +/- 0.0000 | 0.7547 +/- 0.0000 |
+
+Delta vs matching classic
+| task | backbone | compute | metric | n | val score (delta) | test score (delta) | steps |
+| --- | --- | --- | --- | --- | --- | --- | --- |
+| ogbg-molhiv | appnp | fixed-rrog | rocauc | 1 | 0.7203 (-0.0471) | 0.6825 (-0.0175) |  |
+| ogbg-molhiv | arma | fixed-rrog | rocauc | 1 | 0.7926 (0.0054) | 0.7318 (0.0021) |  |
+| ogbg-molhiv | cheb | fixed-rrog | rocauc | 1 | 0.7735 (-0.0096) | 0.7426 (0.0144) |  |
+| ogbg-molhiv | film | fixed-rrog | rocauc | 1 | 0.7633 (-0.0288) | 0.7728 (-0.0114) |  |
+| ogbg-molhiv | gatv2 | fixed-rrog | rocauc | 1 | 0.7835 (0.0001) | 0.7466 (-0.0096) |  |
+| ogbg-molhiv | gcn | fixed-rrog | rocauc | 1 | 0.7455 (-0.0300) | 0.7483 (0.0285) |  |
+| ogbg-molhiv | gen | fixed-rrog | rocauc | 1 | 0.8128 (0.0598) | 0.7631 (0.0318) |  |
+| ogbg-molhiv | gin | fixed-rrog | rocauc | 1 | 0.7524 (-0.0644) | 0.7324 (-0.0400) |  |
+| ogbg-molhiv | gine | fixed-rrog | rocauc | 1 | 0.7575 (-0.0368) | 0.7401 (-0.0044) |  |
+| ogbg-molhiv | graphconv | fixed-rrog | rocauc | 1 | 0.7713 (0.0006) | 0.6979 (-0.0129) |  |
+| ogbg-molhiv | graphsage | fixed-rrog | rocauc | 1 | 0.7587 (-0.0382) | 0.7641 (0.0016) |  |
+| ogbg-molhiv | mf | fixed-rrog | rocauc | 1 | 0.7931 (0.0085) | 0.7217 (0.0143) |  |
+| ogbg-molhiv | pna | fixed-rrog | rocauc | 1 | 0.7890 (0.0111) | 0.7630 (-0.0018) |  |
+| ogbg-molhiv | resgated | fixed-rrog | rocauc | 1 | 0.8174 (0.0030) | 0.7055 (-0.0187) |  |
+| ogbg-molhiv | sgc | fixed-rrog | rocauc | 1 | 0.7482 (0.0003) | 0.7177 (0.0158) |  |
+| ogbg-molhiv | tag | fixed-rrog | rocauc | 1 | 0.7804 (0.0276) | 0.7352 (0.0096) |  |
+| ogbg-molhiv | transformer | fixed-rrog | rocauc | 1 | 0.8088 (0.0471) | 0.7413 (-0.0134) |  |