I attempted to run a SCF loop using a hybrid functional and have run into some problems. In my earlier try I had a incorrectly specified .machines file now I have addressed this problem. I also changed the SCRATCH environment variable to “./“ so that it points to the main directory for the calculation. I have run a PBE SCF loop to normal terminal for an amorphous cluster of 96 atoms of Cu-Ge-Te. I then ran the init_hf script and after setting the number of bands to 770 for my 1526 electron system, I set the MP grid to 2x2x2 for a total of four k-points. I then ran the command "run_lapw -hf -p -in1new 2”. The SCF loop ran through lapw0, lapw1, lapw2, core, and then crashed at the program hf. The MPI processes upon crashing reported the following error:
forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf I have no idea why the program failed this time. I am using the Intel compiler (15) and the Intel MPI environment (e.g. mpiexec.hydra) to launch parallel programs as can be seen in the “parallel_options” file. The only *.error files are those like “hf_1.error” to “hf_4.error” which contain the not particularly useful information “error in hf”. So the error occurred in the routine “hf”. I would be most grateful for any advice as to what to try next. I have included what I hope is relevant debugging information below. My parallel_options files (in all nodes) are mats...@gemini.a04.aist.go.jp:~/Wien2K>cat parallel_options setenv TASKSET "no" setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN "mpiexec.hydra -n _NP_ -machinefile _HOSTS_ _EXEC_" My .machines files is as follows: lapw0:localhost:12 1:localhost:12 1:localhost:12 1:draco-ib:12 1:draco-ib:12 granularity:1 extrafine:1 CONTENTS of :parallel ----------------------------------------------------------------- starting parallel lapw1 at Thu Mar 12 14:25:13 JST 2015 localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 25254.539u 519.601s 35:44.50 1201.8% 0+0k 8+882304io 0pf+0w localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 24889.112u 585.238s 35:41.95 1189.3% 0+0k 0+719488io 0pf+0w draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.034u 0.021s 32:40.68 0.0% 0+0k 0+0io 0pf+0w draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.035u 0.017s 32:39.14 0.0% 0+0k 0+0io 0pf+0w Summary of lapw1para: localhost k=0 user=0 wallclock=0 draco-ib k=0 user=0 wallclock=0 <- done at Thu Mar 12 15:01:00 JST 2015 ----------------------------------------------------------------- -> starting Fermi on gemini.a04.aist.go.jp at Thu Mar 12 15:28:19 JST 2015 -> starting parallel lapw2c at Thu Mar 12 15:28:20 JST 2015 localhost 389.940u 7.565s 0:36.04 1102.9% 0+0k 718416+253704io 0pf+0w localhost 347.944u 5.749s 0:31.67 1116.7% 0+0k 718528+199776io 0pf+0w draco-ib 0.029u 0.026s 0:33.86 0.1% 0+0k 8+0io 0pf+0w draco-ib 0.032u 0.020s 0:33.80 0.1% 0+0k 8+0io 0pf+0w Summary of lapw2para: localhost user=737.884 wallclock=67.71 draco-ib user=0.061 wallclock=67.66 <- done at Thu Mar 12 15:28:57 JST 2015 -> starting sumpara 4 on gemini.a04.aist.go.jp at Thu Mar 12 15:28:58 JST 2015 <- done at Thu Mar 12 15:29:27 JST 2015 ----------------------------------------------------------------- -> starting parallel hfc at Thu Mar 12 15:29:35 JST 2015 ** HF crashed at Thu Mar 12 15:29:40 JST 2015 ** check ERROR FILES! ———————————————————————————————— DAYFILE mats...@libra.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGT>cat aCGT.dayfile Calculating aCGT in /usr/local/share/wien2k/Fons/aCGT on gemini.a04.aist.go.jp with PID 46746 using WIEN2k_14.2 (Release 15/10/2014) in /home/matstud/Wien2K start (Thu Mar 12 11:22:09 JST 2015) with lapw0 (40/99 to go) cycle 1 (Thu Mar 12 11:22:09 JST 2015) (40/99 to go) > lapw0 -grr -p (11:22:09) starting parallel lapw0 at Thu Mar 12 > 11:22:09 JST 2015 -------- .machine0 : 12 processors 745.365u 3.350s 1:05.09 1150.2% 0+0k 144+796936io 0pf+0w > lapw0 -p (11:23:14) starting parallel lapw0 at Thu Mar 12 11:23:15 JST > 2015 -------- .machine0 : 12 processors 620.682u 2.669s 0:54.15 1151.1% 0+0k 40+203264io 0pf+0w > lapw1 -c (11:24:09) 20736.270u 146.444s 3:01:03.72 192.2% > 0+0k 11992+5913840io 0pf+0w > lapw1 -p -c (14:25:13) starting parallel lapw1 at Thu Mar 12 > 14:25:13 JST 2015 -> starting parallel LAPW1 jobs at Thu Mar 12 14:25:13 JST 2015 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 25254.539u 519.601s 35:44.50 1201.8% 0+0k 8+882304io 0pf+0w localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 24889.112u 585.238s 35:41.95 1189.3% 0+0k 0+719488io 0pf+0w draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.034u 0.021s 32:40.68 0.0% 0+0k 0+0io 0pf+0w draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib draco-ib(1) 0.035u 0.017s 32:39.14 0.0% 0+0k 0+0io 0pf+0w Summary of lapw1para: localhost k=0 user=0 wallclock=0 draco-ib k=0 user=0 wallclock=0 50150.035u 1107.587s 35:46.80 2387.6% 0+0k 72+1603320io 0pf+0w > lapw2 -c (15:01:00) 1728.441u 186.944s 27:18.21 116.9% 0+0k > 5749640+254352io 0pf+0w > lapw2 -p -c (15:28:18) running LAPW2 in parallel mode localhost 389.940u 7.565s 0:36.04 1102.9% 0+0k 718416+253704io 0pf+0w localhost 347.944u 5.749s 0:31.67 1116.7% 0+0k 718528+199776io 0pf+0w draco-ib 0.029u 0.026s 0:33.86 0.1% 0+0k 8+0io 0pf+0w draco-ib 0.032u 0.020s 0:33.80 0.1% 0+0k 8+0io 0pf+0w Summary of lapw2para: localhost user=737.884 wallclock=67.71 draco-ib user=0.061 wallclock=67.66 753.258u 15.562s 1:08.22 1126.9% 0+0k 2229568+654112io 0pf+0w > lcore (15:29:27) 4.166u 0.370s 0:06.35 71.3% 0+0k 8+69416io 0pf+0w > hf -p -c (15:29:34) running HF in parallel mode ** HF crashed! 0.987u 2.750s 0:06.26 59.5% 0+0k 1208+1344io 19pf+0w error: command /home/matstud/Wien2K/hfcpara -c hf.def failed > stop error _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html