[Wien] error in mixer
brsahu at physics.utexas.edu
brsahu at physics.utexas.edu
Fri May 19 22:24:02 CEST 2006
Hi,
I compiled the latest source release 18.05.2006 on IBM P5 with xlf90
xlc and mpxlf90 compilers:
The libraries and linker options used were:
Current settings:
O Compiler options: -q64 -qarch=pwr5 -qtune=pwr5
-qcache=auto -qstrict
L Linker Flags: -q64 -L../SRC_lib -bmaxdata:0x80000000
P Preprocessor flags '-WF,-DParallel'
R R_LIB (LAPACK+BLAS): -lessl_r
/usr/local/apps/lapack/lib64/liblapack.a
/usr/local/apps/goto_blas/lib/libgoto_power5-r1.00.a
The struct file used was:
Graphite
H LATTICE,NONEQUIV.ATOMS: 2194_P63/mmc
MODE OF CALC= unit=bohr
4.648728 4.648728 14.550897 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.75000000
C 1 NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.75000000
C 2 NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
(Saied's struct file has the z-cordinates of the two inequivalent
atoms reversed
but that should not matter)
I get the error with and without reversing the z-coordinates of struct
file in the first cycle in the MIXER step for a 4 processor
coarse-grained parallel run:
Calculating C in /gpfs/utexas/ee/eefz340/wien2k/C
on champ01 with PID 119182C.broyd* files removed !
start (Fri May 19 13:20:22 CDT 2006) with lapw0 (20/40 to go)
cycle 1 (Fri May 19 13:20:22 CDT 2006) (20/40 to go)
> lapw0 -p (13:20:22) starting parallel lapw0 at Fri May 19
> 13:20:22 CDT 2006
--------
running lapw0 in single mode
4.6u 0.0s 0:04 98% 4+120k 0+0io 0pf+0w
> lapw1 -up -p (13:20:26) starting parallel lapw1 at Fri May
> 19 13:20:26 CDT 2006
-> starting parallel LAPW1 jobs at Fri May 19 13:20:26 CDT 2006
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
champion1(5) 29.0u 0.1s 0:29 99% 4+939k 0+0io 0pf+0w
champion1(5) 30.0u 0.1s 0:30 99% 4+947k 0+0io 0pf+0w
champion1(5) 30.0u 0.1s 0:30 99% 4+949k 0+0io 0pf+0w
champion1(5) 30.6u 0.1s 0:30 99% 4+956k 0+0io 0pf+0w
Summary of lapw1para:
champion1 k=20 user=119.6 wallclock=396
119.9u 0.8s 0:35 340% 4+943k 0+0io 1pf+0w
> lapw1 -dn -p (13:21:02) starting parallel lapw1 at Fri May
> 19 13:21:02 CDT 2006
-> starting parallel LAPW1 jobs at Fri May 19 13:21:02 CDT 2006
running LAPW1 in parallel mode (using .machines.help)
4 number_of_parallel_jobs
champion1(5) 28.9u 0.1s 0:29 99% 4+937k 0+0io 0pf+0w
champion1(5) 29.9u 0.1s 0:30 98% 4+956k 0+0io 0pf+0w
champion1(5) 30.0u 0.1s 0:30 99% 4+948k 0+0io 0pf+0w
champion1(5) 30.6u 0.1s 0:31 98% 4+962k 0+0io 0pf+0w
Summary of lapw1para:
champion1 k=20 user=119.4 wallclock=394
119.7u 0.8s 0:35 338% 4+946k 0+0io 0pf+0w
> lapw2 -up -p (13:21:38) running LAPW2 in parallel mode
champion1 2.5u 0.0s 0:02 99% 5+60k 0+0io 0pf+0w
champion1 2.5u 0.0s 0:02 99% 5+59k 0+0io 0pf+0w
champion1 2.5u 0.0s 0:02 97% 5+60k 0+0io 0pf+0w
champion1 2.6u 0.0s 0:02 97% 5+58k 0+0io 0pf+0w
Summary of lapw2para:
champion1 user=10.1 wallclock=392
10.8u 0.3s 0:07 141% 5+55k 0+0io 0pf+0w
> lapw2 -dn -p (13:21:46) running LAPW2 in parallel mode
champion1 2.5u 0.0s 0:02 99% 5+59k 0+0io 0pf+0w
champion1 2.4u 0.0s 0:02 98% 5+61k 0+0io 0pf+0w
champion1 2.5u 0.0s 0:02 98% 5+59k 0+0io 0pf+0w
champion1 2.3u 0.0s 0:02 98% 5+55k 0+0io 0pf+0w
Summary of lapw2para:
champion1 user=9.7 wallclock=393
10.4u 0.3s 0:07 144% 5+55k 0+0io 0pf+0w
> lcore -up (13:21:53) 0.0u 0.0s 0:00 28% 0+5k 0+0io 0pf+0w
> lcore -dn (13:21:53) 0.0u 0.0s 0:00 28% 0+0k 0+0io 0pf+0w
> mixer (13:21:54) 0.0u 0.0s 0:00 45% 0+0k 0+0io 0pf+0w
> stop error
The mixer error file is
'MIXER' - can't open unit: 7
'MIXER' - filename: C.inc
I checked the working directory. The file C.inc exists and is not empty.
The spin-polarized graphite is not appropriate but it is only for test.
I used 1 processor (serial run) but I get the same error in the first
cycle and again in the MIXER step:
Calculating C in /gpfs/utexas/ee/eefz340/wien2k/C
on champ01 with PID 156606
start (Fri May 19 13:45:32 CDT 2006) with lapw0 (20/40 to go)
cycle 1 (Fri May 19 13:45:32 CDT 2006) (20/40 to go)
> lapw0 (13:45:32) 4.5u 0.0s 0:04 93% 3+118k 0+0io 61pf+0w
> lapw1 -up (13:45:37) 57.9u 0.3s 1:00 96% 4+725k 0+0io 54pf+0w
> lapw1 -dn (13:46:37) 57.6u 0.3s 0:58 98% 4+722k 0+0io 0pf+0w
> lapw2 -up (13:47:37) 7.6u 0.0s 0:09 83% 4+64k 0+0io 64pf+0w
> lapw2 -dn (13:47:47) 7.4u 0.0s 0:08 89% 5+62k 0+0io 0pf+0w
> lcore -up (13:47:56) 0.0u 0.0s 0:00 8% 0+0k 0+0io 16pf+0w
> lcore -dn (13:47:57) 0.0u 0.0s 0:00 16% 1+17k 0+0io 0pf+0w
> mixer (13:47:58) 0.0u 0.0s 0:00 8% 0+55k 0+0io 19pf+0w
> stop error
Pl. note I do not get the MIXER error and the cycles proceed for
non-spinpolarized runs both parallel and serial.
What could be wrong?
Sahu
Quoting Saeid Jalali <s_jalali_a at yahoo.com>:
> The two C atoms are inequivalent that could be labeled as 1 and 2 as
> follows. The following structure file does run with no error
> within runsp_lapw as well as run_lapw.
>
> Title
> H LATTICE,NONEQUIV.ATOMS: 2 194 P63/mmc
> MODE OF CALC= unit=bohr
> 4.648728 4.648728 14.550897 90.000000 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.75000000
> MULT= 2 ISPLIT= 4
> -1: X=0.00000000 Y=0.00000000 Z=0.25000000
> C 1 NPT= 781 R0=0.00010000 RMT= 1.3300 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.75000000
> MULT= 2 ISPLIT= 4
> -2: X=0.66666667 Y=0.33333333 Z=0.25000000
> C 2 NPT= 781 R0=0.00010000 RMT= 1.3300 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>
>
>
>
>
> Bhagawan Sahu <brsahu at physics.utexas.edu> wrote:
>
> Dear w2kusers,
>
> I compiled successfully the latest version of wien2k code on IBM power5.
>
> I tested the code 4 carbon atom/unit cell (in bulk graphite structure),
> spin-unpolarized, spin-unpolarized+spin-orbit. It works.
>
> However, when I (just for testing) use "runsp_lapw' it gives error in
> mixer.
> (To do the spin-polarized calculation, I did the initilization again in a
> new
> directory to avoid the mix-up but this time with dstart -up and dstart-dn.
> The outputs
> of the initialization are generated properly)
>
>
> 'MIXER' - can't open unit: 7
> 'MIXER' - filename: C_HEX.inc
>
> I checked file C_HEX.inc exists in the working directory and it is not
> empty.
>
> I tested it on 4 processors as well as serial mode but it stops with the
> above error both ways.
>
> the :log file
>
> on May 15 20:42:40 CDT 2006> (x) nn
> Mon May 15 20:42:50 CDT 2006> (x) sgroup
> Mon May 15 20:42:53 CDT 2006> (x) symmetry
> Mon May 15 20:43:12 CDT 2006> (x) lstart
> Mon May 15 20:43:49 CDT 2006> (x) kgen
> Mon May 15 20:44:09 CDT 2006> (x) dstart
> Tue May 16 13:38:27 CDT 2006> (x) dstart -up
> Tue May 16 13:38:30 CDT 2006> (x) dstart -dn
>> (runsp_lapw) options: -p -i 20 -cc 0.0001
> Tue May 16 13:39:28 CDT 2006> (x) lapw0 -p
> Tue May 16 13:39:32 CDT 2006> (x) lapw1 -up -p
> Tue May 16 13:39:50 CDT 2006> (x) lapw1 -dn -p
> Tue May 16 13:40:08 CDT 2006> (x) lapw2 -up -p
> Tue May 16 13:40:15 CDT 2006> (x) sumpara -up -d
> Tue May 16 13:40:15 CDT 2006> (x) sumpara_vresp -up -d
> Tue May 16 13:40:15 CDT 2006> (x) lapw2 -dn -p
> Tue May 16 13:40:22 CDT 2006> (x) sumpara -dn -d
> Tue May 16 13:40:22 CDT 2006> (x) sumpara_vresp -dn -d
> Tue May 16 13:40:22 CDT 2006> (x) lcore -up
> Tue May 16 13:40:22 CDT 2006> (x) lcore -dn
> Tue May 16 13:40:22 CDT 2006> (x) mixer
>
> The struct file is
>
> raphite
>
> H LATTICE,NONEQUIV.ATOMS: 2194_P63/mmc
>
> MODE OF CALC= unit=bohr
>
> 4.648728 4.648728 14.550897 90.000000 90.000000120.000000
>
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000
> MULT= 2 ISPLIT= 4
> -1: X=0.00000000 Y=0.00000000 Z=0.75000000
> C NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
> MULT= 2 ISPLIT= 4
> -2: X=0.66666667 Y=0.33333333 Z=0.75000000
> C NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 24 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
> -1 1 0 0.0000000
> 0 0-1 0.0000000
> 1
>
> .....
> and so on
>
> What am I doing wrong?
>
> Sahu
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> Sincerely yours,
> S. Jalali.
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys. :+98-0311-793 2435
> Office :+98-0311-793 2430
> Fax No. :+98-0311-793 2409
> E-mail :s_jalali_a at yahoo.com
> www :http://www.ui.ac.ir
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
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