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--- cluster:182 [2019/08/12 14:41]
hmeij07 [Amber]
+++ cluster:182 [2019/08/12 15:00]
hmeij07 [Amber]
@@ Line 44: / Line 44: @@
 ==== Amber ====
-The RTX compute node only had one GPU, the other nodes had 4 GPUs.
+The RTX compute node only had one GPU, the other nodes had 4 GPUs. In each run the mpi threads requested equaled the number of GPUs involved. Sample script bottom of page.
   * [DPFP] - Double Precision Forces, 64-bit Fixed point Accumulation.
@@ Line 51: / Line 51: @@
-^    ^    ^  P100[1]  ^  P100[4]  ^  RTX[1]  ^  T4[1]  ^  T4[4]  ^  Notes  ^
+^  ns/day  ^  P100[1]  ^  P100[4]  ^  RTX[1]  ^  T4[1]  ^  T4[4]  ^  Notes  ^
+|  DPFP  |  5.21|
+|  SXFP  |  11.82|
+|  SFFP  |  11.91|
+==== Scripts ====
+  * Amber
+<code>
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --nodelist=node7
+#SBATCH --job-name="P100 dd"
+#SBATCH --ntasks-per-node=1
+#SBATCH --gres=gpu:1
+#SBATCH --exclusive
+# NSTEP = 40000
+rm -f restrt.1K10
+mpirun --oversubscribe -x LD_LIBRARY_PATH -np 1 \
+-H localhost \
+~/amber16/bin/pmemd.cuda_DPFP.MPI -O -o p100-dd-1-1 \
+-inf mdinfo.1K10 -x mdcrd.1K10 -r restrt.1K10 -ref inpcrd
+</code>
 \\
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