<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">dear all </div><div>I have two problems in quantum espresso.<br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">I work a simple structure of graphene.(60 atom)</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">I run my program in cluster with 32 core (4 node) and use below
command for running:</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">export PATH=/opt/espresso/openmpi-1.4.2-install/bin:/opt/intel/composer_xe_2011_sp1.11.339/bin/intel64:$PATH<br>export OMP_NUM_THREADS=1<br>/opt/espresso/openmpi-1.4.2-install/bin/mpirun -hostfile .nodelist60 -<span style="background-color: rgb(255, 255, 0);">np 32</span> /opt/espresso/espresso-5.0/bin/pw.x -<span style="background-color: rgb(255, 255, 0);">npool 8</span> < 60.scf.in > 60.scf.out<span style="background-color: rgb(255,
255, 255);"><br></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">output file was reported:</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"> General routines<br> calbec : 1832.29s CPU 2261.50s WALL ( 20586 calls)<br>
fft : 21.02s CPU 105.36s WALL ( 130 calls)<br> ffts : 1.83s CPU 4.52s WALL ( 29 calls)<br> fftw : 1026.00s CPU 2618.48s WALL ( 33010 calls)<br> interpolate : 6.29s CPU 13.35s WALL ( 29 calls)<br> davcio : 0.01s CPU 23906.83s WALL ( 88 calls)<br> <br> Parallel routines<br>
fft_scatter : 295.81s CPU 1939.74s WALL ( 33169 calls)<br> EXX routines<br> <br> <span style="background-color: rgb(255, 255, 64);"> PWSCF : 2h 8m CPU 10h48m WALL</span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">as you seen , difference between CPU and WALL is very much and run of program is finished after 12 hours approximately.</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">what can i do for reduce WALL time?<br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">another problem is :</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">when i use 32 cores or 16 cores,the speed dose not change considerably. I do not know the parallel of cores is done badly or must change the parameter for improving run time and performance.<br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div
style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">can any one help me?</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">thanks for advance.</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Best Regards</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">somayeh fotoohi<br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new
roman,new york,times,serif; background-color: transparent; font-style: normal;"> <br><br><span style="background-color: rgb(255, 255, 255);"></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br><br></div></div></body></html>