Running scientific software


Running scientific software on current modern HPC systems is a demanding task even for experts. The system design is quite complex with interconnects, nodes, shared and distributed memory on a range of levels, a large number of both cores with threading within a core and not to mention all the software libraries and run time settings.

This document provides some background information to better understand details of various system compenents, and tries to illustrate how to make use of that information for using modern HPC systems in the best possible way.


Interconnect - InfiniBand

A cluster (using Betzy as the example) contains a rather large number of nodes (Betzy 1344) with an interconnect that enables efficient delivery of messages (Message Passing Interface, MPI) between the nodes. On Betzy Mellanox InfiniBand is used, in a HDR-100 configuration. The HDR (High Data Rate) standard is 200 Gbits/s and HDR-100 is half of this. This is a tradeoff, as each switch port can accommodate two compute nodes. All the compute nodes are connected in a Dragonfly topology. (While not fully symmetrical, tests have shown that the slowdown by spreading the ranks randomly around the compute nodes had less than the tender specified 10%. Acceptance tests showed from 8 to zero percent slow down depending on the application. Hence for all practical purposes there is no need to pay special attention to schedule jobs within a single rack/cell etc).

Processors and cores

Each compute node contains two sockets with a 64 core AMD processor per socket. Every processor has 64 cores each supporting 2-way simultaneous multithreading (SMT, see for more information). To not confuse these threading capabilities in hardware with threads in software (e.g., pthreads or OpenMP), we use the term virtual core from now on.

For applications it looks as if every compute node has 256 independent virtual cores numbered from 0 to 255. Due to SMT, always two of these seemingly independent virtual cores form a pair and share the executing units of a core. If both of these two virtual cores are used in parallel by an application, the application's performance will be the same as if it used only one virtual core (and the other one is left idle) or if two different applications would use one virtual core each, each of the two applications would achieve only half of the performance of a core. To achieve the maximum performance from each core, it is therefore important to pay attention to the mapping of processes to cores, that is, any two processes (or software threads) of an application must not share the two virtual cores or, in other words, one of the two virtual cores in a pair shall be kept idle.

The following command provides information about the numbering of virtual cores: cat /proc/cpuinfo | sed '/processor\|physical id\|core id/!d' | sed 'N;N;s/\n/ /g' The first 128 entries (processor 0-127) correspond to the first virtual core. Accordingly, the second 128 entries (processor 128-255) correspond to the second virtual core. So, if one limits the placement of processes to processor numbers 0-127, no process will share executional units with any other process.

Both Intel MPI and OpenMPI provide means to achieve such placements. See examples below.

Memory - NUMA and ccNUMA

Each compute node has 256 GiB of memory being organised in 8 banks of 32 GiB each. Every processor has four memory controllers each being responsible for one bank. Furthermore, every virtual core in a processor is assigned to one memory controller which results in different paths to access memory. Memory accesses may have to traverse an intra-processor network (another controller within the same processor is responsible for the memory address being accessed) or an intra-node network (another controller of the other processor is responsible for the memory address being accessed). This memory organisation is referred to as Non Uniform Memory Access (NUMA) memory. A NUMA node comprises of a memory bank and a subset of the virtual cores. The best performance is achieved when processes and the memory they access (frequently) are placed close to each other, or in other words, within one NUMA node.

Additionally, the compute nodes implement cache coherent NUMA (ccNUMA) memory which ensures that programs see a consistent memory image. Cache coherence requires intra-node communication if different caches store the same memory location. Hence, the best performance is achieved when the same memory location is not stored in different caches. Typically this happens when processes need access to some shared data, e.g., at boundaries of regions they iterate over. Limiting or even avoiding these accesses is often a challenge.

To display information about the NUMA nodes use the command numactl -H. More details on this later.

AVX2 vector units

Each of the processor cores have two vector units, these are 256 bits wide and can hence operate on four 64-bit floating point numbers simultaneously. With two such units and selecting fused multiply add (FMA) up to 16 double precision operations can be performed per clock cycle. (no program contain only FMA instruction so these numbers are inflated). This yields a marketing theoretical performance of frequency times number of cores times 16, 2.26 GHz 128 16 = 4608 Gflops/s for a single compute node (or 6.2 Pflops/s for the complete Betzy). In any case the vector units are important for floating point performance, see the note on environment flag for MKL later.



The resource manager used by the Sigma2 systems is Slurm.

Requesting the correct set of resources in the Slurm job script is vital for optimum performance. The job may be pure MPI or a hybrid using both MPI and OpenMPI.

In addition we have seen that in some cases memory bandwidth is the performance limiting factor and only 64 processes per compute node is requested.

All of this is set in the Slurm job script. The job script can be written in any language that uses # as the comment sign. Bash is most common, but some applications like NorESM use Python. Perl, Julia and R are other options. Here is a simple Python example:

#!/usr/bin/env python

#SBATCH --job-name=slurm
#SBATCH --account=nn9999k
#SBATCH --nodes=128
#SBATCH --ntasks-per-node=1
#SBATCH --time=0:0:5

import os

os.system("srun hostname")

Using Python, Perl, Julia or R opens up for far more programming within the run script than what’s possible using bash.

Some examples for Betzy are given below, for details about Slurm see the documentation about Slurm:

Pure MPI

#SBATCH --ntasks=4096
#SBATCH --nodes=32
#SBATCH --ntasks-per-node=128

This will request 32 nodes with 128 ranks per compute nodes giving a total of 4 ki ranks. The --ntasks is not strictly needed (if missing, it will be calculated from --nodes and --ntasks-per-node.)

To get the total number of cores in a pure MPI job script the environment variable $SLURM_NTASKS is available.

Hybrid MPI + OpenMP

#SBATCH --nodes=1200
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=16

This will request 1200 nodes placing 8 MPI ranks per node and provide 16 OpenMP threads to each MPI rank, a total of 128 cores per compute node. 1200 times 128 is 153600 or 150 ki cores.

To get the total number of cores in a Hybrid MPI + OpenMP job script one can multiply the environment variables $SLURM_NTASKS and $SLURM_CPUS_PER_TASK.

To generate a list of all the Slurm variables just issue an env command in the job script and all environment variables will be listed.

srun vs mpirun

Most if the times the mpirun command can be used. The mpirun sets up the MPI environment and makes sure that everything is ready for the MPI function MPI_init() when it’s called in the start of any MPI program.

As Slurm is built with MPI support srun will also set up the MPI environment.

Both mpirun and srun launch the executable on the requested nodes. While there is a large range of opinions on this matter it’s hard to make a final statement about which one is best. If you do development on small systems like your laptop or stand alone system there is generally no Slurm and mpirun is the only option, so mpirun will work on everything from Raspberry Pis through laptops to Betzy.

Performance testing does not show any significant performance difference when launching jobs in a normal way. There are, however a lot of possible options to mpirun both OpenMPI and Intel MPI. Both environment flags and command line options.

Library settings

The Intel MLK library performs run time checks at startup to select the appropriate INTEL processor. When it cannot work ut the processor type a least common instruction set is set is selected yielding lower performance. To instruct MKL to use a more suitable instruction set a debug variable can be set, e.g. export MKL_DEBUG_CPU_TYPE=5.

The MKL_DEBUG_CPU_TYPE flag does not work for Intel compiler distribution 2020 and and newer.

Users are adviced to check if there is any performance difference between Intel 2019b and the 2020 versions. It's not adviced to mix the Compiler and MLK versions, e.g. building using 2020 and then link with MKL 2019.

Memory architecture

Betzy compute node is a 2-socket system running AMD EPYC 7742 64-Core processors. Each node is a NUMA (Non-Uniform Memory Access) system, which means that although all CPU cores can access all RAM, the speed of the access will differ: some memory pages are closer to each CPU, and some are further away. In contrast to a similar Intel-based system, where each socket is one NUMA node, Betzy has 4 NUMA nodes per socket, and 8 in total. The NUMA architecture can be obtained as follows:

$ numactl -H

available: 8 nodes (0-7)
node 0 cpus: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143
node 0 size: 32637 MB
node 0 free: 30739 MB
node 1 cpus: 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159
node 1 size: 32767 MB
node 1 free: 31834 MB
node 2 cpus: 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175
node 2 size: 32767 MB
node 2 free: 31507 MB
node 3 cpus: 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191
node 3 size: 32755 MB
node 3 free: 31489 MB
node 4 cpus: 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207
node 4 size: 32767 MB
node 4 free: 31746 MB
node 5 cpus: 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223
node 5 size: 32767 MB
node 5 free: 31819 MB
node 6 cpus: 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239
node 6 size: 32767 MB
node 6 free: 31880 MB
node 7 cpus: 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255
node 7 size: 32767 MB
node 7 free: 31805 MB
node distances:
node   0   1   2   3   4   5   6   7
  0:  10  12  12  12  32  32  32  32
  1:  12  10  12  12  32  32  32  32
  2:  12  12  10  12  32  32  32  32
  3:  12  12  12  10  32  32  32  32
  4:  32  32  32  32  10  12  12  12
  5:  32  32  32  32  12  10  12  12
  6:  32  32  32  32  12  12  10  12
  7:  32  32  32  32  12  12  12  10

The above picture is further complicated by the fact that within the individual NUMA nodes the memory access time is also not uniform. This can be verified by running the STREAM benchmark. As reported above, each NUMA node has 16 physical cores (e.g. node 0, cores 0-15). Consider the following 2 STREAM experiments:

  1. start 8 threads, bind them to cores 0-8
  2. start 8 threads, bind them to cores 0,2,4,6,8,10,12,14

In terms of the OMP_PLACES directive the above is equivalent to:

  1. OMP_PLACES="{0:1}:8:1" OMP_NUM_THREADS=8 ./stream
  2. OMP_PLACES="{0:1}:8:2" OMP_NUM_THREADS=8 ./stream

On a standard Intel-based system the above two experiments would perform identical. This is not the case on Betzy: the first approach is slower than the second one:

Experiment Function Best Rate MB/s Avg time Min time Max time
1 Copy 37629.4 0.212833 0.212600 0.213007
1 Triad 35499.6 0.338472 0.338032 0.338771
2 Copy 42128.7 0.190025 0.189894 0.190152
2 Triad 41844.4 0.287000 0.286777 0.287137

This shows that the memory access time is not uniform within a single NUMA node.

Interestingly, the peak achievable memory bandwidth also depends on the number of cores used, and is maximized for lower core counts. This is confirmed by the following STREAM experiments running on one NUMA node

  1. start 8 threads, bind them to cores 0,2,4,6,8,10,12,14
  2. start 16 threads, bind them to cores 0-15

In terms of the OMP_PLACES directive the above is equivalent to

  1. OMP_PLACES="{0:1}:8:2" OMP_NUM_THREADS=8 ./stream
  2. OMP_PLACES="{0:1}:16:1" OMP_NUM_THREADS=16 ./stream

The results are:

Experiment Function Best Rate MB/s Avg time Min time Max time
1 Copy 42126.3 0.190034 0.189905 0.190177
1 Triad 41860.1 0.287013 0.286669 0.287387
2 Copy 39675.8 0.201817 0.201634 0.201950
2 Triad 39181.7 0.306733 0.306265 0.307508

which shows that memory bandwidth is maximized when using 8 out of 16 cores per NUMA node.

The following experiments test the entire system:

  1. start 64 threads, bind them to cores 0,2,...126
  2. start 128 threads, bind them to cores 0,1,..127

In terms of the OMP_PLACES directive the above is equivalent to:

  1. OMP_PLACES="{0:1}:64:2" OMP_NUM_THREADS=64 ./stream
  2. OMP_PLACES="{0:1}:128:1" OMP_NUM_THREADS=128 ./stream

The results are:

Experiment Function Best Rate MB/s Avg time Min time Max time
1 Copy 334265.8 0.047946 0.047866 0.048052
1 Triad 329046.7 0.073018 0.072938 0.073143
2 Copy 315216.0 0.050855 0.050759 0.050926
2 Triad 309893.4 0.077549 0.077446 0.077789

Hence on Betzy memory bandwidth hungry applications will likely benefit from only using half of the cores (64).

Note however that it is not enough to just use 64 cores instead of 128. It is crucial to bind the threads/ranks to cores correctly, i.e., to run on every second core. So a correct binding is either 0,2,4,...,126, or 1,3,5,...,127. The above assures that the application runs on both NUMA-nodes in the most efficient way. If instead you run the application on cores 0-63 only, then it will be running at 50% performance as only one NUMA node will be used.

Running MPI applications


The MPI to use is selected at application build time. Two MPI implementations are supported:

  • Intel MPI
  • OpenMPI

Behavior of Intel MPI can be adjusted through environment variables environment variables, which start with I_MPI (

OpenMPI uses both environment variables (which must be used when running through srun) and command line options (for use with mpirun). Command line options override both the config files and environment variables. For a complete list of parameters run ompi_info --param all all --level 9, or see the documentation (


Since not all memory is equal some sort of binding to keep the process located on cores close to the memory is normally beneficial.

Intel MPI

Enable binding can be requested with an environment flag, I_MPI_PIN=1 .

To limit the ranks to only the fist thread on SMT e.g. using only cores 0 to 127 set the Intel MPI environment variable I_MPI_PIN_PROCESSOR_EXCLUDE_LIST to 128-255, e.g. export I_MPI_PIN_PROCESSOR_EXCLUDE_LIST=128-255.


The simplest solution is just to request binding at the command line: mpirun --bind-to core ./a.out In this case binding to core is requested. To learn more about the binding options try issuing the following command : mpirun --help binding .

Collective MPI operations optimisation

For OpenMPI the flag OMPI_MCA_coll_hcoll_enable to 0 to disable or 1 to enable can have significant effect on the performance of your MPI application. Most of the times it’s beneficial to enable it by including export OMPI_MCA_coll_hcoll_enable=1 in the run script.

Running MPI only applications

For well behaved MPI applications the job scripts are relatively simple. The only important thing to notice is that processes (MPI ranks) should be mapped with one rank per two SMT threads (also often referred to a physical cores).

For both Intel and Open -MPI the simplest command line would be mpirun ./a.out This will launch the MPI application with the default settings, while not with optimal performance it will run the application using the resources requested in the run script.

Intel MPI

The variable I_MPI_PIN_PROCESSOR_EXCLUDE_LIST as mentioned earlier is good to keep the ranks only on one of the two threads per processor core. Intel uses an environment variable to achieve the binding : I_MPI_PIN=1


For more optimal performance process binding can be introduced, like for OpenMPI: --bind-to core

Memory bandwidth sensitive applications

Some applications are very sensitive to memory bandwidth and consequently will benefit from having fewer ranks per node than the number of cores, like running only 64 ranks per node. Using #SBATCH --ntasks-per-node=64 and then lauch using something like:

mpirun --map-by slot:PE=2 --bind-to core ./a.out
mpirun --map-by ppr:32:socket:pe=2 --bind-to core ./a.out

Tests have shown that more than 2x in performance is possible, but using twice as many nodes. Twice the number of nodes will yield twice the aggregated memory bandwith. Needless to say also twice as many core hours.

Running MPI-OpenMP - Hybrid applications

For large core count a pure MPI solution is often not optimal. Like HPL (the top500 test) the hybrid model is the highest performing case.

Most OpenMP or threaded programs respond to the environment variable OMP_NUM_THREADS. You want to set it or another variable like NPUS etc set it from a Slurm variable : export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK or export NCPUS=$SLURM_CPUS_PER_TASK.

The mapping of ranks and OpenMP threads onto the cores on the compute node can often be tricky. There are many ways of dealing with this, from the simplest solution by just relying on the defaults to explicit placement of the ranks and threads on precisely specified cores.

Intel MPI

There are a lot of environment variables to be used with Intel MPI, they all start with I_MPI

  • I_MPI_PIN_PROCESSOR_EXCLUDE_LIST The variable I_MPI_PIN_DOMAIN is good when running hybrid codes, setting it to the number of threads per rank will help the launcher to place the ranks correct. Setting I_MPI_PIN_PROCESSOR_EXCLUDE_LIST=128-255 will make sure only cores 0-127 are used for MPI ranks. This ensures that no two ranks share the same physical core.


There is currently some issues with mapping of threads started by MPI processes. These threads are scheduled/placed on the same core as the MPI rank itself. The issue seems to be an openMP issue with GNU OpenMP. We are working to resolve this issue.

Create a hostfile or machinefile

To make a host or machinefile a simple srun command can be used: srun /bin/hostname | uniq

A more complicated example is a nodelist file for the molecular mechanics application NAMD : srun /bin/hostname | uniq | awk -F\. 'BEGIN {print “group main”};{print "host ", $1}' > nodelist

Transport options OpenMPI

Most of the following is hidden behind some command line options, but in case more information is needed about the subject of transport a few links will provide more insight.

For detailed list of settings a good starting point is here :

OpenMPI 4.x uses UCX for transport, this is a communication library:

Transport layer PML (point-to-point message layer) :

Transport layer UCX : and

Collective optimisation library hcoll from Mellanox is also an option:

Setting the different devices and transports can be done using environment variables:

export UCX_IB_DEVICE_SPECS=0x119f:4115:ConnectX4:5,0x119f:4123:ConnectX6:5
export UCX_NET_DEVICES=mlx5_0:1
export OMPI_MCA_coll_hcoll_enable=1
export UCX_TLS=self,sm,dc

From the UCX documentation the list of internode transports include :

  • rc
  • ud
  • dc

The last one is Mellanox scalable offloaded dynamic connection transport. The self is a loopback transport to communicate within the same process, while sm is all shared memory transports. There are two shared memory transports installed

  • cma
  • knem

Selecting cma or knem might improve performance for applications that uses a high number of MPI ranks per node. With 128 cores and possibly 128 MPI ranks per node the intra node communication is quite important.

Depending on your application’s communication pattern, point-to-point or collectives the usage of Mellanox optimised offload collectives can have an impact.

Monitoring process/thread placement

To monitor the placement or ranks the htop utility is useful, just log in to a node running your application and issue the htop command. By default htop numbers the cores from 1 through 256. This can be confusing at times (it can be changed in htop by pressing F2 and navigate to display options and tick off count from zero).

The 0-127 (assume you’ve ticked of the start to count from zero) are the first one of the two SMT on the AMD processor. The number of cores from 128 to 255 are the second SMT thread and share the same executional units as do the first 128 cores.

Using this view it’s easy to monitor how the ranks and threads are allocated and mapped on the compressor cores.

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