renamed smiles_regress_transformer_run_hvd.py and added polaris run s…

…cript
ECP-CANDLE · Mar 8, 2023 · f783eda · f783eda
1 parent 411daee
commit f783eda
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Showing 3 changed files with 41 additions and 3 deletions.
diff --git a/Pilot1/ST1/polaris_sub_hvd.sh b/Pilot1/ST1/polaris_sub_hvd.sh
@@ -0,0 +1,39 @@
+#!/bin/bash
+#PBS -N st_hvd
+#PBS -l select=2
+#PBS -l walltime=24:00:00
+#PBS -q preemptable
+#PBS -l filesystems=grand
+#PBS -A datascience
+#PBS -o logs/
+#PBS -e logs/
+#PBS -m abe
+#PBS -M [email protected]
+
+DATA_PATH=/grand/datascience/avasan/ST_Benchmarks/Data/1M-flatten
+
+TFIL=ml.3CLPro_7BQY_A_1_F.Orderable_zinc_db_enaHLL.sorted.4col.dd.parquet.xform-smiles.csv.reg.train
+VFIL=ml.3CLPro_7BQY_A_1_F.Orderable_zinc_db_enaHLL.sorted.4col.dd.parquet.xform-smiles.csv.reg.val
+
+EP=400
+NUMHEAD=16
+DR_TB=0.1
+DR_ff=0.1
+
+ACT=elu
+DROP=False
+LR=0.0000025
+LOSS=mean_squared_error
+HVDSWITCH=True
+
+if [$HVDSWITCH = False]; then
+    python smiles_regress_transformer_run_hvd.py --in_train ${DATA_PATH}/${TFIL} --in_vali ${DATA_PATH}/${VFIL} --ep $EP --num_heads $NUMHEAD --DR_TB $DR_TB --DR_ff $DR_ff --activation $ACT --drop_post_MHA $DROP --lr $LR --loss_fn $LOSS --hvd_switch $HVDSWITCH
+
+else
+    NP=8
+    PPN=4
+    OUT=logfile.log
+    mpiexec --np $NP -ppn $PPN --cpu-bind verbose,list:0,1,2,3,4,5,6,7 -env NCCL_COLLNET_ENABLE=1 -env NCCL_NET_GDR_LEVEL=PHB python smiles_regress_transformer_run_hvd.py  --in_train ${DATA_PATH}/${TFIL} --in_vali ${DATA_PATH}/${VFIL} --ep $EP --num_heads $NUMHEAD --DR_TB $DR_TB --DR_ff $DR_ff --activation $ACT --drop_post_MHA $DROP --lr $LR --loss_fn $LOSS --hvd_switch $HVDSWITCH > $OUT
+
+fi
+
diff --git a/...ST1/smiles_regress_transformer.run.hvd.py → ...ST1/smiles_regress_transformer_run_hvd.py b/...ST1/smiles_regress_transformer.run.hvd.py → ...ST1/smiles_regress_transformer_run_hvd.py
diff --git a/Pilot1/ST1/sub_hvd.sh b/Pilot1/ST1/sub_hvd.sh
@@ -20,13 +20,12 @@ LOSS=mean_squared_error
 HVDSWITCH=True
 
 if [$HVDSWITCH = False]; then
-    python run.py --in_train ${DATA_PATH}/${TFIL} --in_vali ${DATA_PATH}/${VFIL} --ep $EP --num_heads $NUMHEAD --DR_TB $DR_TB --DR_ff $DR_ff --activation $ACT --drop_post_MHA $DROP --lr $LR --loss_fn $LOSS --hvd_switch $HVDSWITCH
+    python smiles_regress_transformer_run_hvd.py --in_train ${DATA_PATH}/${TFIL} --in_vali ${DATA_PATH}/${VFIL} --ep $EP --num_heads $NUMHEAD --DR_TB $DR_TB --DR_ff $DR_ff --activation $ACT --drop_post_MHA $DROP --lr $LR --loss_fn $LOSS --hvd_switch $HVDSWITCH
 
 else
     NP=8
     PPN=4
     OUT=logfile.log
-    mpiexec --np $NP -ppn $PPN --cpu-bind verbose,list:0,1,2,3,4,5,6,7 -env NCCL_COLLNET_ENABLE=1 -env NCCL_NET_GDR_LEVEL=PHB python run.py  --in_train ${DATA_PATH}/${TFIL} --in_vali ${DATA_PATH}/${VFIL} --ep $EP --num_heads $NUMHEAD --DR_TB $DR_TB --DR_ff $DR_ff --activation $ACT --drop_post_MHA $DROP --lr $LR --loss_fn $LOSS --hvd_switch $HVDSWITCH > $OUT
+    mpiexec --np $NP -ppn $PPN --cpu-bind verbose,list:0,1,2,3,4,5,6,7 -env NCCL_COLLNET_ENABLE=1 -env NCCL_NET_GDR_LEVEL=PHB python smiles_regress_transformer_run_hvd.py  --in_train ${DATA_PATH}/${TFIL} --in_vali ${DATA_PATH}/${VFIL} --ep $EP --num_heads $NUMHEAD --DR_TB $DR_TB --DR_ff $DR_ff --activation $ACT --drop_post_MHA $DROP --lr $LR --loss_fn $LOSS --hvd_switch $HVDSWITCH > $OUT
 
 fi
-