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tcr_sri002 [2020/04/25 10:22] – tmatejuktcr_sri002 [2023/08/01 01:08] (current) – external edit 127.0.0.1
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-<note tip>this description is valid for ver0.2</note> +====== Quantum Espresso 6.5 ======
 ==== description ==== ==== description ====
 Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
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   srun -n16 -N1 --pty bash -l   srun -n16 -N1 --pty bash -l
  
-When interactive session is started go through Quantum Espresso installation process described with bellow commands:+When interactive session is started go through Quantum Espresso installation process described with bellow commands. It will take about 12 minutes.
   #folder for source files   #folder for source files
   mkdir -p ~/downloads/quantum_espresso_6.5   mkdir -p ~/downloads/quantum_espresso_6.5
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   ./configure --prefix="/home/users/${USER}/soft/qe-6.5"   ./configure --prefix="/home/users/${USER}/soft/qe-6.5"
      
-  time make -j${SLURM_NTASKS} all #about 9 minutes+  time make -j${SLURM_NTASKS} all 
   make install   make install
  
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 ==== sbatch example ==== ==== sbatch example ====
-Use Quantum Espresso 6.5. This description assumes that path to binaries is ''/home/users/${USER}/soft/qe-6.5/bin'' . Use bellow ''.sbatch'' file to run computation. +Use Quantum Espresso 6.5. This description assumes that path to binaries is ''/home/users/${USER}/soft/qe-6.5/bin'' . Use bellow ''qe-test.sbatch'' file to run computation. 
 +  #!/bin/bash -l
   #SBATCH --job-name="qe-test_N2_n32"   #SBATCH --job-name="qe-test_N2_n32"
   #SBATCH --nodes=2                   # number of computing_nodes   #SBATCH --nodes=2                   # number of computing_nodes
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   WORKDIR="/home/users/${USER}/soft_tests/qe_run_`date +%s`_${RANDOM}/"   WORKDIR="/home/users/${USER}/soft_tests/qe_run_`date +%s`_${RANDOM}/"
-  mkdir -p ${WORKDIR}  +  mkdir -p ${WORKDIR} 
-  export OMP_NUM_THREADS=1+  cd ${WORKDIR} 
 +  
   export BIN_DIR="/home/users/${USER}/soft/qe-6.5/bin"   export BIN_DIR="/home/users/${USER}/soft/qe-6.5/bin"
   export PATH=${BIN_DIR}:$PATH   export PATH=${BIN_DIR}:$PATH
   export PSEUDO_DIR=${WORKDIR}   export PSEUDO_DIR=${WORKDIR}
   export TMP_DIR="/tmp"   export TMP_DIR="/tmp"
-   +     
-  mkdir -p ${WORKDIR} +
-  cd ${WORKDIR} +
   #copy input files and pseudo files to ${WORKDIR}    #copy input files and pseudo files to ${WORKDIR} 
   cp /home/users/${USER}/downloads/quantum_espresso_input_files/* ${WORKDIR}   cp /home/users/${USER}/downloads/quantum_espresso_input_files/* ${WORKDIR}
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 ==== performance tests ==== ==== performance tests ====
-FIXME+Bellow results show time of computation in function of used resources (computation scalability) for a specific computational task done with ''pw.x'' program. 
 + 
 +Assigning a larger amount of computing nodes does not always lead to a (efficient) reduction in computing time (wall-time of the job). To find the most appropriate number of nodes for a specific type of job, it is essential to run one's own benchmarks. In general, parallel <color #22b14c>jobs should scale to at least 70% efficiency for the sake of other TCR users</color>. One user using twice the resources to squeeze out 10% more performance may be keeping other users from working at all. 
 + 
 +Bellow results should be consider as results of this specific computational task on this specific hardware (TCR cluster) and not overall benchmark for Quantum Espresso software suite. 
 + 
 +{{ tcr:qe65_tcr_result_001.png?nolink|}} 
 +^nodes ^min [s] ^avg [s] ^median [s] ^max [s] ^efficiency [%] ^ 
 +|1 |1862 |2065.75 |2126 |2149 |<color #22b14c>100.00%</color>| 
 +|2 |1105 |1192.75 |1157.5 |1351 |<color #22b14c>84.25%</color>| 
 +|3 |763 |770 |768.5 |780 |<color #22b14c>81.35%</color>| 
 +|4 |798 |1026.25 |868.5 |1570 |58.33%| 
 +|5 |571 |589.75 |574 |640 |65.22%| 
 +|6 |488 |536 |525.5 |605 |63.59%| 
 +|7 |372 |502.25 |414.5 |808 |<color #22b14c>71.51%</color>| 
 +|8 |375 |489.75 |408.5 |767 |62.07%| 
 +|9 |324 |403.75 |346.5 |598 |63.85%| 
 +|10 |327 |456.25 |465.5 |567 |56.94%| 
 +|12 |285 |429.4 |375 |609 |54.44%| 
 +|16 |228 |274.25 |281.5 |306 |51.04%| 
 + 
 + 
 + 
 + 
 +*) values (min, avg, median, max, efficiency) do not include failed runs \\ 
 +*) efficiency as ''t1 / ( nodes * tn )'' ( where t1 is min computation time at one node, tn is min computation time on N nodes ) \\ 
tcr_sri002.1587802947.txt.gz · Last modified: 2023/08/01 06:38 (external edit)

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