[Wien] error in mixer
Saeid Jalali
s_jalali_a at yahoo.com
Sat May 20 07:35:31 CEST 2006
Dear Sahu,
Did you comaper the *inc in both of your runsp and run calculations?
A suggestion:
You would run a more simple example like fcc Fe using both run_lapw and runsp_lapw to check whether the same error occurs only for the runsp or not. If yes, most likely something is wrong with your compilation. If not, something is wron with your initialization.
Your,
S. Jalali.
brsahu at physics.utexas.edu wrote:
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 :
> 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
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
>
> _______________________________________________
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> 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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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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