Dear All, I ran into troubles when tried to calculate the NMR chemical shift. I used sodium chloride (NaCl) as a test. The scf finished nicely (in parallel mode), but when I did "x_nmr_lapw -p " (after "x_nmr_lapw -mode in1 -focus Na") I got errors. The errors occur after the lapw2 run of the NMR calculation:
"EXECUTING: /home/n801/src/w2k/nmr -case nacl1 -mode current -green -scratch /home/n801/scratch/ -noco " The error message in "nmr.err.1" was: "forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source nmr 000000000059F5C9 Unknown Unknown Unknown nmr 000000000059DF40 Unknown Unknown Unknown nmr 000000000054E7D2 Unknown Unknown Unknown nmr 0000000000503AD8 Unknown Unknown Unknown nmr 0000000000509D0B Unknown Unknown Unknown libpthread.so.0 0000003EF3E0F710 Unknown Unknown Unknown nmr 00000000004AB0F0 make_fopvec_green 281 make_fopvec_green_tmp_.F nmr 000000000046E419 make_current_ 124 make_current_tmp_.F nmr 000000000041608A MAIN__ 28 nmr.f nmr 0000000000403AD6 Unknown Unknown Unknown libc.so.6 0000003EF3A1ED1D Unknown Unknown Unknown nmr 00000000004039C9 Unknown Unknown Unknown" My configurations: WIEN2k_13.1 (Release 17/6/2013) ifort version 14.0.1 composer_xe_2013_sp1.1.106/mkl CentOS release 6.4 Intel(R) Xeon(R) CPU E5-2667 v2 @ 3.30GHz I also attached the stdout messages of the NMR runs. Your help is very much appreciated. Regards SC Chung
$ x_nmr_lapw -mode in1 -focus Na EXECUTING: /home/chung/src/w2k/nmr -case nacl1 -mode in1 -nodes 5 -green -ovlpmax 0.6 -focus Na :WARNINIG ATOM= 1 L= 0 HIGH OVERLAP between radial functions 0.84 setting new lo energy: 0.30 :WARNINIG ATOM= 1 L= 0 HIGH OVERLAP between radial functions 0.72 setting new lo energy: 0.80 :WARNINIG ATOM= 1 L= 0 HIGH OVERLAP between radial functions 0.61 setting new lo energy: 1.30 NUMBER OF RADIAL FUNCTIONS IN case.in1_nmr ATOM L=0 L=1 L=2 L=3 1 3 2 2 2 7 7 6 stop
klist .... ready nmr: klists .... done cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:31:58 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:31:58 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 18735 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 real 0m1.366s user 0m19.086s sys 0m2.121s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.095u 0.172s 0:03.40 7.6% 0+0k 0+232io 0pf+0w cd ./nmr_pqx ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:01 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:32:01 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 19030 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 real 0m1.368s user 0m19.188s sys 0m2.041s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.081u 0.184s 0:03.39 7.6% 0+0k 0+232io 0pf+0w cd ./nmr_mqx ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:05 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:32:05 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 19325 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 real 0m1.368s user 0m19.254s sys 0m2.001s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.090u 0.179s 0:03.39 7.6% 0+0k 0+232io 0pf+0w cd ./nmr_pqy ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:08 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:32:08 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 19621 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 real 0m1.384s user 0m19.500s sys 0m1.986s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.088u 0.184s 0:03.42 7.6% 0+0k 0+240io 0pf+0w cd ./nmr_mqy ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:12 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:32:12 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 19923 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 real 0m1.377s user 0m19.254s sys 0m2.004s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.100u 0.168s 0:03.40 7.6% 0+0k 0+232io 0pf+0w cd ./nmr_pqz ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:15 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:32:15 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 20220 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 real 0m1.362s user 0m19.115s sys 0m2.010s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.095u 0.169s 0:03.39 7.3% 0+0k 0+232io 0pf+0w cd ./nmr_mqz ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:19 JST 2014 -> starting parallel LAPW1 jobs at Mon Aug 11 14:32:19 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 20516 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 real 0m1.362s user 0m19.132s sys 0m2.038s [1] + Done ( $remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >> .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47) Summary of lapw1para: fayalite01 k=0 user=0 wallclock=0 0.090u 0.179s 0:03.39 7.6% 0+0k 0+232io 0pf+0w lapw1 .... done cd ./nmr_q0 ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.067u 0.048s 0:00.12 83.3% 0+0k 0+912io 0pf+0w cd ./nmr_pqx ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.067u 0.050s 0:00.12 91.6% 0+0k 0+912io 0pf+0w cd ./nmr_mqx ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.068u 0.050s 0:00.12 91.6% 0+0k 0+912io 0pf+0w cd ./nmr_pqy ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.066u 0.050s 0:00.12 91.6% 0+0k 0+912io 0pf+0w cd ./nmr_mqy ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.069u 0.048s 0:00.12 83.3% 0+0k 0+912io 0pf+0w cd ./nmr_pqz ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.059u 0.047s 0:00.11 81.8% 0+0k 0+912io 0pf+0w cd ./nmr_mqz ... x lapw2 -fermi -p -scratch /home/chung/scratch/ running LAPW2 in parallel mode LAPW2 - FERMI; weighs written FERMI only 0.070u 0.037s 0:00.11 90.9% 0+0k 0+912io 0pf+0w weigh files .... ready cd ./ ... x lcore -f nacl1 CORE END 0.011u 0.002s 0:00.01 100.0% 0+0k 0+744io 0pf+0w cores .... ready EXECUTING: /home/chung/src/w2k/nmr -case nacl1 -mode current -green -scratch /home/chung/scratch/ -noco [1] 21197 [1] Exit 174 ( ssh $machine[$p] "cd $dir; $exec -p $loop" >> nmr.out.${loop} ) >& nmr.err.$loop stop error
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