USER = jtomczak HOMEDIR = /home/users/jtomczak JOB_ID = 30733 JOB_NAME = band QUEUE = wp7 NSLOTS = 20 NHOSTS = 5 SUB_HOST = rupc.rutgers.edu SUB_DIR = /mnt/wk05/jtomczak/DATA/WIEN/FeAs2 EXE_HOST = n59 NFS_HOST = caip03s EXE_DIR = /mnt/p03 OUT_DIR = /tmp TMP_DIR = /tmp/30733.1.wp7 INFO = Files larger than 100MB will be compressed to reduce the network load. INFO2 = Do NOT remove this file while job is running! PORT = 20733 /home/users/jtomczak/.bashrc: line 8: /opt/env/ifortvars.sh: No such file or directory rcp: /mnt/wk05/jtomczak/DATA/WIEN/FeAs2/1: not a plain file rcp: /mnt/wk05/jtomczak/DATA/WIEN/FeAs2/2: not a plain file rcp: /mnt/wk05/jtomczak/DATA/WIEN/FeAs2/3: not a plain file rcp: /mnt/wk05/jtomczak/DATA/WIEN/FeAs2/BOLTZ: not a plain file Failure to rcp files! Your job started at Wed Oct 14 11:36:20 EDT 2009 on host n59 in /mnt/p03/30733jtomczak Submission directory is /mnt/wk05/jtomczak/DATA/WIEN/FeAs2 on host rupc.rutgers.edu ----------------------------------------------------------------------------------------- -catch_rsh /opt/SGE/spool/n59/active_jobs/30733.1/pe_hostfile n59 n59 n59 n59 n68 n68 n68 n68 n65 n65 n65 n65 n72 n72 n72 n72 n62 n62 n62 n62 /home/users/jtomczak/wien2k:/opt/intel/fce/9.1/bin:/tmp/30733.1.wp7:/usr/local/bin:/usr/ucb:/bin:/usr/bin: FeAs2 cp: omitting directory `FeAs2' rm: cannot remove `*output*_*': No such file or directory rm: cannot remove `*energy*_*': No such file or directory rm: cannot remove `*vector*': No such file or directory LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2 ETEST: 0 CTEST: 0 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3 ETEST: 0 CTEST: 0 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop New version of save_lapw selected Starting save: FeAs2.struct -> tmp/FeAs2.struct FeAs2.clmsum -> tmp/FeAs2.clmsum FeAs2.clmup -> tmp/FeAs2.clmup FeAs2.clmdn -> tmp/FeAs2.clmdn FeAs2.dmatup -> tmp/FeAs2.dmatup FeAs2.dmatdn -> tmp/FeAs2.dmatdn FeAs2.dmatud -> tmp/FeAs2.dmatud FeAs2.vorbup -> tmp/FeAs2.vorbup FeAs2.vorbdn -> tmp/FeAs2.vorbdn FeAs2.vrespsum -> tmp/FeAs2.vrespsum FeAs2.vrespup -> tmp/FeAs2.vrespup FeAs2.vrespdn -> tmp/FeAs2.vrespdn FeAs2.kgen -> tmp/FeAs2.kgen FeAs2.klist -> tmp/FeAs2.klist FeAs2.scf -> tmp/FeAs2.scf FeAs2.scf2 -> tmp/FeAs2.scf2 FeAs2.scf2up -> tmp/FeAs2.scf2up FeAs2.scf2dn -> tmp/FeAs2.scf2dn FeAs2.in0 -> tmp/FeAs2.in0 FeAs2.in0_st -> tmp/FeAs2.in0_st FeAs2.in0_std -> tmp/FeAs2.in0_std FeAs2.in1 -> tmp/FeAs2.in1 FeAs2.in1_orig -> tmp/FeAs2.in1_orig FeAs2.in1_st -> tmp/FeAs2.in1_st FeAs2.in1_st~ -> tmp/FeAs2.in1_st~ FeAs2.in1new -> tmp/FeAs2.in1new FeAs2.in2 -> tmp/FeAs2.in2 FeAs2.in2_ls -> tmp/FeAs2.in2_ls FeAs2.in2_st -> tmp/FeAs2.in2_st FeAs2.in2_sy -> tmp/FeAs2.in2_sy FeAs2.inc -> tmp/FeAs2.inc FeAs2.inc_st -> tmp/FeAs2.inc_st FeAs2.inm -> tmp/FeAs2.inm FeAs2.inm_restart_st -> tmp/FeAs2.inm_restart_st FeAs2.inm_st -> tmp/FeAs2.inm_st FeAs2.inq -> tmp/FeAs2.inq FeAs2.inq_st -> tmp/FeAs2.inq_st FeAs2.inso -> tmp/FeAs2.inso FeAs2.insp -> tmp/FeAs2.insp FeAs2.inst -> tmp/FeAs2.inst FeAs2.nmat_only -> tmp/FeAs2.nmat_only FeAs2.vsp -> tmp/FeAs2.vsp FeAs2.vspup -> tmp/FeAs2.vspup FeAs2.vspdn -> tmp/FeAs2.vspdn broyden files deleted, clm*, dmat*, vorb*, vresp*, scf, struct and input files saved under tmp/FeAs2 Restore a calculation using mask tmp/FeAs2 Checking for differences in input files: done Starting restore: tmp/FeAs2.struct -> FeAs2.struct tmp/FeAs2.clmsum -> FeAs2.clmsum tmp/FeAs2.klist -> FeAs2.klist tmp/FeAs2.kgen -> FeAs2.kgen tmp/FeAs2.in0 -> FeAs2.in0 tmp/FeAs2.in0_st -> FeAs2.in0_st tmp/FeAs2.in0_std -> FeAs2.in0_std tmp/FeAs2.in1 -> FeAs2.in1 tmp/FeAs2.in1_orig -> FeAs2.in1_orig tmp/FeAs2.in1_st -> FeAs2.in1_st tmp/FeAs2.in1_st~ -> FeAs2.in1_st~ tmp/FeAs2.in1new -> FeAs2.in1new tmp/FeAs2.in2 -> FeAs2.in2 tmp/FeAs2.in2_ls -> FeAs2.in2_ls tmp/FeAs2.in2_st -> FeAs2.in2_st tmp/FeAs2.in2_sy -> FeAs2.in2_sy tmp/FeAs2.inc -> FeAs2.inc tmp/FeAs2.inc_st -> FeAs2.inc_st tmp/FeAs2.inm -> FeAs2.inm tmp/FeAs2.inm_restart_st -> FeAs2.inm_restart_st tmp/FeAs2.inm_st -> FeAs2.inm_st tmp/FeAs2.inq -> FeAs2.inq tmp/FeAs2.inq_st -> FeAs2.inq_st tmp/FeAs2.insp -> FeAs2.insp tmp/FeAs2.inst -> FeAs2.inst tmp/FeAs2.scf2 -> FeAs2.scf2 tmp/FeAs2.nmat_only -> FeAs2.nmat_only cp: cannot stat `tmp/FeAs2.nmat_only': No such file or directory tmp/FeAs2.vsp -> FeAs2.vsp Restore completed. starting parallel lapw1 at Wed Oct 14 11:39:37 EDT 2009 -> starting parallel LAPW1 jobs at Wed Oct 14 11:39:38 EDT 2009 running LAPW1 in parallel mode (using .machines) 20 number_of_parallel_jobs [1] 5818 [2] 5906 [3] 5994 [4] 6082 [5] 6170 [6] 6187 [7] 6205 [8] 6222 [9] 6239 [10] 6256 [11] 6273 [12] 6290 [13] 6307 [14] 6324 [15] 6341 [16] 6358 [17] 6375 [18] 6392 [19] 6409 [20] 6426 LAPW1 END LAPW1 END LAPW1 END [5] Done ( ( $remote $machine[$p] ... [4] Done ( ( $remote $machine[$p] ... [1] Done ( ( $remote $machine[$p] ... LAPW1 END [8] Done ( ( $remote $machine[$p] ... LAPW1 END [3] Done ( ( $remote $machine[$p] ... [1] 6558 LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END [1] + Done ( ( $remote $machine[$p] ... [20] + Done ( ( $remote $machine[$p] ... [19] + Done ( ( $remote $machine[$p] ... [18] + Done ( ( $remote $machine[$p] ... [17] + Done ( ( $remote $machine[$p] ... [16] + Done ( ( $remote $machine[$p] ... [15] + Done ( ( $remote $machine[$p] ... [14] + Done ( ( $remote $machine[$p] ... [13] + Done ( ( $remote $machine[$p] ... [12] + Done ( ( $remote $machine[$p] ... [11] + Done ( ( $remote $machine[$p] ... [10] + Done ( ( $remote $machine[$p] ... [9] + Done ( ( $remote $machine[$p] ... [7] + Done ( ( $remote $machine[$p] ... [6] + Done ( ( $remote $machine[$p] ... [2] + Done ( ( $remote $machine[$p] ... n59(249) 101.282u 1.196s 1:45.93 96.73% 0+0k 0+0io 0pf+0w n59(249) 107.795u 1.152s 1:53.30 96.15% 0+0k 0+0io 0pf+0w n59(249) 102.614u 0.660s 1:47.01 96.50% 0+0k 0+0io 0pf+0w n59(249) 95.510u 2.816s 1:42.40 96.02% 0+0k 0+0io 0pf+0w n68(249) 94.230u 2.880s 1:41.26 95.90% 0+0k 0+0io 0pf+0w n68(249) 99.430u 4.272s 1:48.01 96.01% 0+0k 0+0io 0pf+0w n68(249) 106.211u 1.384s 1:51.55 96.45% 0+0k 0+0io 0pf+0w n68(249) 96.710u 1.124s 1:40.44 97.40% 0+0k 0+0io 0pf+0w n65(249) 100.494u 4.288s 1:47.17 97.77% 0+0k 0+0io 0pf+0w n65(249) 96.802u 1.348s 1:42.36 95.89% 0+0k 0+0io 0pf+0w n65(249) 112.111u 2.128s 1:59.02 95.98% 0+0k 0+0io 0pf+0w n65(249) 97.698u 2.252s 1:44.70 95.46% 0+0k 0+0io 0pf+0w n72(249) 98.594u 2.936s 1:43.94 97.67% 0+0k 0+0io 0pf+0w n72(249) 108.247u 1.044s 1:55.47 94.65% 0+0k 0+0io 0pf+0w n72(249) 103.178u 0.732s 1:50.69 93.87% 0+0k 0+0io 0pf+0w n72(249) 96.546u 0.944s 1:44.98 92.86% 0+0k 0+0io 0pf+0w n62(249) 101.946u 1.752s 1:49.47 94.72% 0+0k 0+0io 0pf+0w n62(249) 98.442u 1.524s 1:43.71 96.39% 0+0k 0+0io 0pf+0w n62(249) 105.595u 4.180s 1:53.07 97.08% 0+0k 0+0io 0pf+0w n62(249) 94.182u 2.804s 1:40.55 96.45% 0+0k 0+0io 0pf+0w n59(19) 7.048u 0.308s 7.68 95.78% 0+0k 0+0io 0pf+0w Summary of lapw1para: n59 k=1015 user=414.249 wallclock=985.22 n68 k=996 user=396.581 wallclock=421.26 n65 k=996 user=407.105 wallclock=433.25 n72 k=996 user=406.565 wallclock=435.08 n62 k=996 user=400.165 wallclock=426.8 0.784u 1.500s 2:18.06 1.6% 0+0k 0+0io 0pf+0w number of k-points read in case.vector= 4999 SPAGH END 2.780u 1.652s 0:05.55 79.8% 0+0k 0+0io 6pf+0w Your job finished at Wed Oct 14 11:42:08 EDT 2009