Arkansas High Performace Computing Center [hpcwiki]

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=====namd 2023=====

Here is an update on [[namd]] for the shared memory one-node version ``namd2/namd3`` and the multi-node version ``charmrun++``.  The standard NAMD benchmark apoa1 is too small to show the scaling on  a reasonably modern system, so here we use a user's lipid simulation for 25k steps until it prints its "benchmark" performance.

====Versions====
Most of NAMD 3 and a few of the newer NAMD 2 are not usable with Centos 7 OS because of being compiled with too new a glibc.  The exceptions we have found are 2.15alpha1 (CPU AVX512) and 3.0-alpha7-GPU, which are the best performing runnable versions we have found, but both only have "multicore" or single node shared memory ``namd2/3`` versions. For ``charmrun++``, a verbs-smp edition such as 2.14 is indicated. Newer versions will be available after we reimage the cluster in Rocky 8 OS.

===CPU===
We are using the number of cores available on the node, either "+p32" or "+p64", except:  NAMD recommends using one fewer core to run than present in the hardware; we find that to be beneficial for Intels and not beneficial for AMDs as reflected in the examples.

==namd2 shared memory==

The 2.14 ``verbs-smp`` version can be used with both ``namd2`` and ``charmrun++``.  Pinnacle I is over twice as fast as Trestles on this version, and Pinnacle II is over twice as fast as Pinnacle I.

<code>
module load namd/2.14
#Pinnacle I Intel 6130 2.09 ns/day
namd2 +p31 +setcpuaffinity +isomalloc_sync step7.2_production_colvar.inp
#Pinnacle II AMD 7543 0.81 ns/day
namd2 +p64 +setcpuaffinity +isomalloc_sync step7.2_production_colvar.inp
#Trestles AMD 4.51 ns/day
namd2 +p32 +setcpuaffinity +isomalloc_sync step7.2_production_colvar.inp
</code>

The 2.15a1 AVX512 version with ``namd2`` here runs only on Pinnacle I, but is very much faster for that case than is 2.14.
<code>
module load namd/2.15a1
#Pinnacle I Intel 6130 1.24 ns/day
namd2 +p31 +setcpuaffinity +isomalloc_sync step7.2_production_colvar.inp
</code>

==charmrun++ running namd2==

Single node 2.14 ``charmrun++ ++np 1`` with ``++ppn ##`` moved to left side should run equivalently to the same ``namd`` and same ``++ppn ##``. 

With two nodes, in a few cases ``charmrun++`` scales fairly well, but because of better alternatives, the prospects for worthwhile ``charmrun++`` runs are few with this set of compute nodes.

On Pinnacle I, 2.14 ``charmrun++ ++np 2`` scaled well but was still hardly faster than single-node 2.15a1 ``namd2``.  Three nodes didn't scale well at all, so there's not really a good use case for ``charmrun++``.

<code>
module load namd/2.14
#Pinnacle I Intel 6130 1 node 2.09 ns/day 
charmrun ++remote-shell ssh ++np 1 ++ppn 31 `which namd2`+setcpuaffinity +isomalloc_sync step7.2_production_colvar.inp
#Pinnacle I Intel 6130 2 node 1.17 ns/day
charmrun ++remote-shell ssh ++np 1 ++ppn 31 `which namd2`+setcpuaffinity +isomalloc_sync
#Pinnacle I 3 node 0.88 ns/day
charmrun ++remote-shell ssh ++np 1 ++ppn 31 `which namd2`+setcpuaffinity +isomalloc_sync
</code>

On Pinnacle II, two-node ``charmrun++`` didn't scale well, so again little use case for ``charmrun++``.

<code>
module load namd/2.14
#Pinnacle II AMD 7543 2 node 0.69 ns/day
charmrun ++remote-shell ssh ++np 2 ++ppn 64 `which namd2` +setcpuaffinity +isomalloc_sync  step7.24_production.inp
</code>

On Trestles, two-node 2.14 scaled well to about the same speed as one-node 2.14 ``namd2`` on Pinnacle I. Three nodes did not scale well.  So here there may be a use case for using an uncrowded cluster.

<code>
module load namd/2.14
#Trestles AMD 2 node 2.81 ns/day
charmrun ++remote-shell ssh ++np 2 ++ppn 64 `which namd2` +setcpuaffinity +isomalloc_sync  step7.24_production.inp
#Trestles AMD 2 node 1.99 ns/day
charmrun ++remote-shell ssh ++np 2 ++ppn 64 `which namd2` +setcpuaffinity +isomalloc_sync  step7.24_production.inp
</code>

=nodelist=

``charmrun++`` is expecting, instead of an ``mpirun`` hostfile/machinefile as generated by slurm, a file called ``nodelist`` that resembles this:
<code>
host tres0931
host tres0929
host tres0928
</code>

To modify the machinefile (generated by the system for each job) to be a nodelist in the PWD, try
<code>
cat /scratch/${SLURM_JOB_ID}/machinefile_${SLURM_JOB_ID} | sed "s/^/host /" >nodelist
</code>

Overall there is not a good use case for ``charmrun++`` because there are better alternatives, except for utilizing the underused capacity of Trestles.

==GPU==

Here we are using the number of CPU cores available on the node (24/32/64) and one GPU (two or more GPUs ``devices 0,1,2,3`` scale poorly, not recommended or approved for AHPCC public use partitions). This benchmark simulation scaled significantly with the CPU cores used up to the number of cores present.  A different test simulation didn't really scale at all and ``+p4`` was best.  It's not apparent to us from the input files why there is a difference. Test runs would be useful if you are going to do a lot of them.

On the ``gpu72`` nodes with Intel 6130 and single NVidia V100, it's about 5 times faster than the best CPU version, so are a good use case.  On ``agpu72`` nodes with AMD7543 and single A100, it's only about 10% faster than 6130/V100, so that's not a good use case for the more expensive AMD/A100 nodes, unless gpu memory requires the newer GPU.  The even more expensive multi-gpu ``qgpu72`` nodes also don't scale well over single-gpu and are not a good use case.

<code>
#gpu72/v100:
module load namd/3.0a7
namd3 +p32 +setcpuaffinity +isomalloc_sync +devices 0 step7.2_production_colvar.inp
Info: Benchmark time: 32 CPUs 0.0393942 s/step 0.227976 days/ns 0 MB memory
#agpu72/a100: not recommended unless memory requires
namd3 +p64 +setcpuaffinity +isomalloc_sync _devices 0 step7.24_production.inp
Info: Benchmark time: 64 CPUs 0.0344332 s/step 0.199266 days/ns 0 MB memory
</code>
Arkansas High Performace Computing Center [hpcwiki]

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