Dear prof. Blaha > I do NOT believe that k-point parallel with an older WIEN2k was possible > (unless you set it up with "rsh" instead of "ssh" and defined a > .rhosts file).
But it is really possible. I checked again. I even reinstall the WIEN2K_08.1 aiming to verify that the options are the same as that used for WIEN2K_09.1. I did not set "rsh" and did not define ".rhost file. The behaviour of WIEN2K_08.1 is the same (as I described in my previous letters). According to dayfile, k-points are distributed among all reserved nodes. Here is a little fragment of the dayfile: Calculating GaAsB in /home/kakhaber/wien_work/GaAsB on node112 with PID 10597 start (Wed Jun 16 09:50:23 CEST 2010) with lapw0 (40/99 to go) cycle 1 (Wed Jun 16 09:50:23 CEST 2010) (40/99 to go) > lapw0 -p (09:50:23) starting parallel lapw0 at Wed Jun 16 09:50:23 > CEST 2010 -------- running lapw0 in single mode 77.496u 0.628s 1:18.47 99.5% 0+0k 0+7008io 0pf+0w > lapw1 -c -p (09:51:42) starting parallel lapw1 at Wed Jun 16 > 09:51:42 CEST 2010 -> starting parallel LAPW1 jobs at Wed Jun 16 09:51:42 CEST 2010 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs node112(1) 2091.6u 2.3s 37:18.76 93.5% 0+0k 0+205296io 0pf+0w node105(1) 2024.2u 2.3s 34:26.54 98.0% 0+0k 0+198376io 0pf+0w node122(1) 2115.4u 5.1s 36:08.08 97.8% 0+0k 0+197808io 0pf+0w node131(1) 2041.3u 2.6s 35:19.70 96.4% 0+0k 0+202912io 0pf+0w Summary of lapw1para: node112 k=1 user=2091.6 wallclock=2238.76 node105 k=1 user=2024.2 wallclock=2066.54 node122 k=1 user=2115.4 wallclock=2168.08 node131 k=1 user=2041.3 wallclock=2119.7 8274.113u 15.744s 37:20.53 369.9% 0+0k 8+805440io 0pf+0w > lapw2 -c -p (10:29:02) running LAPW2 in parallel mode node112 87.4u 0.5s 1:37.85 89.9% 0+0k 0+8104io 0pf+0w node105 86.8u 0.9s 1:30.90 96.5% 0+0k 198064+8096io 0pf+0w node122 84.7u 0.6s 1:27.71 97.3% 0+0k 0+8088io 0pf+0w node131 87.9u 1.0s 1:31.00 97.7% 0+0k 0+8088io 0pf+0w Summary of lapw2para: node112 user=87.4 wallclock=97.85 node105 user=86.8 wallclock=90.9 node122 user=84.7 wallclock=87.71 node131 user=87.9 wallclock=91 349.001u 3.592s 1:41.96 345.8% 0+0k 204504+42240io 0pf+0w > lcore (10:30:44) 0.176u 0.060s 0:01.05 21.9% 0+0k 0+5336io 0pf+0w > mixer (10:30:46) 1.436u 0.168s 0:01.99 79.8% 0+0k 0+11920io 0pf+0w :ENERGY convergence: 0 0.001 0 :CHARGE convergence: 0 0.001 0 ec cc and fc_conv 0 0 0 In spite of that, when I login into the nodes, I see the following: node112:~> nice top -c -u kakhaber (this is the master node) top - 10:58:42 up 116 days, 23:19, 1 user, load average: 8.01, 7.77, 7.33 Tasks: 110 total, 10 running, 100 sleeping, 0 stopped, 0 zombie Cpu(s): 90.5%us, 0.3%sy, 9.1%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Mem: 16542480k total, 16144412k used, 398068k free, 105896k buffers Swap: 4000144k total, 18144k used, 3982000k free, 11430460k cached PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND 14474 kakhaber 20 0 937m 918m 2020 R 100 5.7 26:06.48 lapw1c lapw1_4.def 14458 kakhaber 20 0 926m 907m 2020 R 98 5.6 26:01.62 lapw1c lapw1_3.def 14443 kakhaber 20 0 934m 915m 2028 R 98 5.7 25:46.37 lapw1c lapw1_2.def 14428 kakhaber 20 0 936m 917m 2028 R 66 5.7 24:26.43 lapw1c lapw1_1.def 5952 kakhaber 20 0 13724 1360 820 S 0 0.0 0:00.00 /bin/tcsh /var/spoo 6077 kakhaber 20 0 3920 736 540 S 0 0.0 0:00.00 /bin/csh -f /home/k 10597 kakhaber 20 0 3928 780 572 S 0 0.0 0:00.00 /bin/csh -f /home/k 14320 kakhaber 20 0 11252 1180 772 S 0 0.0 0:00.00 /bin/tcsh -f /home/ 14336 kakhaber 20 0 3920 800 604 S 0 0.0 0:00.62 /bin/csh -f /home/k 14427 kakhaber 20 0 3920 440 244 S 0 0.0 0:00.00 /bin/csh -f /home/k 14442 kakhaber 20 0 3920 432 236 S 0 0.0 0:00.00 /bin/csh -f /home/k 14457 kakhaber 20 0 3920 432 236 S 0 0.0 0:00.00 /bin/csh -f /home/k 14472 kakhaber 20 0 3920 432 236 S 0 0.0 0:00.00 /bin/csh -f /home/k 16499 kakhaber 20 0 77296 1808 1100 R 0 0.0 0:00.00 sshd: kakhaber at pts/ 16500 kakhaber 20 0 16212 2032 1080 S 0 0.0 0:00.02 -tcsh 16603 kakhaber 24 4 10620 1120 848 R 0 0.0 0:00.02 top -c -u kakhaber node105:~> nice top -c -u kakhaber top - 11:01:37 up 116 days, 23:23, 1 user, load average: 3.00, 3.00, 3.00 Tasks: 99 total, 3 running, 96 sleeping, 0 stopped, 0 zombie Cpu(s): 2.9%us, 20.6%sy, 49.9%ni, 25.0%id, 0.0%wa, 0.1%hi, 1.6%si, 0.0%st Mem: 16542480k total, 6277020k used, 10265460k free, 233364k buffers Swap: 4000144k total, 13512k used, 3986632k free, 5173312k cached PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND 18955 kakhaber 20 0 77296 1808 1100 S 0 0.0 0:00.00 sshd: kakhaber at pts/ 18956 kakhaber 20 0 16212 2032 1080 S 0 0.0 0:00.02 -tcsh 19071 kakhaber 24 4 10620 1112 848 R 0 0.0 0:00.00 top -c -u kakhaber for node122 and node131 the output is the same as for node105. > Anyway, k-parallel does not use mpi at all and you have to read the > requirements specified in the UG. I know, but I meant the following: if k-point parallelization in WIEN2K_09.1 does not work because of the problem with interconnection between different nodes, then I thought that the MPI-parallelization also should be impossible. But the MPI-parallel jobs runs without any problem. I suggest one possibility (may be trivial or wrong). In WIEN2K_08.1 k-point parallelization works but all processes run on the master node. In WIEN2K_09.1 k-point parallelization does not work at all. May be there is some restriction in WIEN2K_09.1 preventing different k-processes to be ran on the same node and this is the reason of the crash in parallel lapw1? Is such suggestion reasonable? I will be extremely thankful for your additional advices. > Kakhaber Jandieri schrieb: >> Dear Prof. Blaha, >> >> Thank you for your reply. >> >>> Can you ssh node120 ps >>> without supplying a password ? >> >> No, I can't ssh the nodes without password supply, but in my >> parallel_options I have setenv MPI_REMOTE 0. I thought that our >> cluster has a shared memory architecture, since the >> MPI-parallelization works without any problem for 1 k-point. I >> cheeked the corresponding nodes. All they were loaded. May be I >> misunderstood something. Are the requirements for >> MPI-parallelization different from that for k-point paralleization? >> >>> Try x lapw1 -p on the commandline. >>> What exactly is the "error" ? >> >> Just now, to try your suggestions, I ran new task with k-point >> parallelization. The .machines file is: >> granularity:1 >> 1:node120 >> 1:node127 >> 1:node121 >> 1:node123 >> >> with node120 as a master node. >> >> The output of x lapw -p is: >> starting parallel lapw1 at Sun Jun 13 22:44:08 CEST 2010 >> -> starting parallel LAPW1 jobs at Sun Jun 13 22:44:08 CEST 2010 >> running LAPW1 in parallel mode (using .machines) >> 4 number_of_parallel_jobs >> [1] 31314 >> [2] 31341 >> [3] 31357 >> [4] 31373 >> Permission denied, please try again. >> Permission denied, please try again. >> Received disconnect from 172.26.6.120: 2: Too many authentication >> failures for kakhaber >> [1] Done ( ( $remote $machine[$p] ... >> Permission denied, please try again. >> Permission denied, please try again. >> Received disconnect from 172.26.6.127: 2: Too many authentication >> failures for kakhaber >> Permission denied, please try again. >> Permission denied, please try again. >> Received disconnect from 172.26.6.121: 2: Too many authentication >> failures for kakhaber >> [3] - Done ( ( $remote $machine[$p] ... >> [2] - Done ( ( $remote $machine[$p] ... >> Permission denied, please try again. >> Permission denied, please try again. >> Received disconnect from 172.26.6.123: 2: Too many authentication >> failures for kakhaber >> [4] Done ( ( $remote $machine[$p] ... >> node120(1) node127(1) node121(1) node123(1) ** >> LAPW1 crashed! >> cat: No match. >> 0.116u 0.324s 0:11.88 3.6% 0+0k 0+864io 0pf+0w >> error: command /home/kakhaber/WIEN2K_09/lapw1cpara -c lapw1.def failed >> >>> How many k-points do you have ? ( 4 ?) >> >> Yes, I have 4 k-points. >> >>> Content of .machine1 and .processes >> >> marc-hn:~/wien_work/GaAsB> cat .machine1 node120 >> marc-hn:~/wien_work/GaAsB> cat .machine2 >> node127 >> marc-hn:~/wien_work/GaAsB> cat .machine3 >> node121 >> marc-hn:~/wien_work/GaAsB> cat .machine4 >> node123 >> >> marc-hn:~/wien_work/GaAsB> cat .processes >> init:node120 >> init:node127 >> init:node121 >> init:node123 >> 1 : node120 : 1 : 1 : 1 >> 2 : node127 : 1 : 1 : 2 >> 3 : node121 : 1 : 1 : 3 >> 4 : node123 : 1 : 1 : 4 >> >>> While x lapw1 -p is running, do a ps -ef |grep lapw >> >> I had not enough time to do it - the program crashed before. >> >>> Your .machines file is most likely a rather "useless" one. The mpi-lapw1 >>> diagonalization (SCALAPACK) is almost a factor of 2 slower than the serial >>> version, thus your speedup by using 2 processors in mpi-mode will be >>> very small. >> >> Yes, I know, but I am simply trying to arrange the calculations >> using Wien2K. For "real" calculations I will use much more >> processors. >> >> And finally, for additional information. As I wrote in my previous >> letters, in >> WIEN2k_08.1 k-point parallelization works, but all processes are >> running on master node and all other reserved nodes are idle. I >> forgot to mention: this is true for lapw1 only. Lapw2 is >> distributed among all reserved nodes. >> >> Thank you one again. I am looking forward for your further advices. >> >> >> Dr. Kakhaber Jandieri >> Department of Physics >> Philipps University Marburg >> Tel:+49 6421 2824159 (2825704) >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Kakhaber Jandieri Department of Physics Philipps University Marburg Tel:+49 6421 2824159 (2825704)