[Wien] lapw1 fine grain parallel version
gilles SILLY
gilles.silly at univ-lemans.fr
Wed Nov 19 09:21:44 CET 2003
dear all
We have few troubles to run the fine grain parallel version of wien2k on
our beowulf cluster of pc using Bproc.
In our example, the .machines file looks like:
1:localhost1:1 localhost2:1
1:localhost3:1 localhost4:1
lapw0:machine_name:1 machine_name:1
granularity:1
extrafine
When the code is used as is the calculation in lapw1 aborts with the
error message :
Using 2 processors, My ID = 0
0 - MPI_COMM_GROUP : Null communicator
[0] Aborting program !
[0] Aborting program!
xm_10757: p4_error: : 197
rank 0 pid=10757 exited with signal 13
rank 1 pid=10759 exited with signal 13
and there is no file output1_1(2)
this error seems to be generated in modules.F by the lines (in INIT_PARALLEL)
call SL_INIT(ICTXTALL,1,npe)
call blacs_gridinit(ICTXTALLR,'R',npe,1)
when the call blacs_gridinit is removed the previous error message
diseapears and something is calculated however lapw1 crashes.
content of output1_1 can be found in the attach file.
is it sure that the call blacs_gridinit line is needed since there is a
call to blacs_gridinit in SL_INIT?
any comment welcome before we go further...
*******************************************************
Gilles SILLY
Laboratoire de physique de l'état condensé
C.N.R.S. U.M.R. 6087
Université du Maine
Av Olivier MESSIAEN
72085 LE MANS CEDEX 9 FRANCE
Tel : 02.43.83.31.40 / 33 2 43 83 31 40
Fax : 02.43.83.35.18 / 33 2 43 83 35 18
gilles.silly at univ-lemans.fr
http://www.univ-lemans.fr
http://lpec.univ-lemans.fr/
http://muguet.cf.cnrs-gif.fr/STAGES/StagesNx/2002-XII-05.html
*******************************************************
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AlF3
0 R TYPE LATTICE ASSUMED
RELA-CALCULATION
R-MT TIMES K-MAX IS 8.00
MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4
NUMBER OF ATOMS IS 2
0.06197 -0.10733 0.04252
0.06197 0.10733 0.04252
-0.12393 0.00000 0.04252
2.68967 2.68967 -5.37934
-4.65865 4.65865 0.00000
7.83997 7.83997 7.83997
E( 1)= 0.3000
APW+lo
E( 1)= -4.7950 E(BOTTOM)= -4.795 E(TOP)= -4.795
LOCAL ORBITAL
E( 0)= 0.3000
APW+lo
POTENTIAL PARAMETERS
L U(R) U'(R) DU/DE DU'/DE NORM-U'
0 0.832122E+00 -0.249480E+00 -0.922338E-01 -0.393125E+00 0.529654E-02 2 2 2
1 -0.897497E+00 -0.150513E+00 0.707503E-01 0.402019E+00 0.858589E-02 1 1 1
2 0.971352E+00 0.445698E+00 -0.929147E-01 -0.403107E+00 0.483280E-02 0 0 0
3 0.124890E+01 0.167088E+01 -0.498487E-01 -0.347047E+00 0.104662E-02 0 0 0
4 0.143327E+01 0.292717E+01 -0.346604E-01 -0.315068E+00 0.418561E-03 0 0 0
5 0.158541E+01 0.427742E+01 -0.263905E-01 -0.292029E+00 0.209093E-03 0 0 0
6 0.171957E+01 0.572910E+01 -0.211189E-01 -0.273948E+00 0.118183E-03 0 0 0
7 0.184165E+01 0.728068E+01 -0.174599E-01 -0.259103E+00 0.724759E-04 0 0 0
8 0.195475E+01 0.892853E+01 -0.147770E-01 -0.246560E+00 0.471501E-04 0 0 0
9 0.206080E+01 0.106686E+02 -0.127316E-01 -0.235744E+00 0.320952E-04 0 0 0
10 0.216108E+01 0.124971E+02 -0.111257E-01 -0.226274E+00 0.226504E-04 0 0 0
LOCAL ORBITAL POTENTIAL PARAMETERS
L U(R) U'(R) NORM U1U2 NORM UE1U2
1 0.384876E+00 0.197746E+00 -0.671137E-01 -0.657312E-01 0 0 0
LO COEFFICIENT: l,A,B,C 0 0.83592 7.54155 0.00000
LO COEFFICIENT: l,A,B,C 1 0.64798 8.21991 0.00000
LO COEFFICIENT: l,A,B,C 1 0.40407 0.00000 0.94225
POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H:
(L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE )
NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 57
E( 0)= -1.8100 E(BOTTOM)= -2.640 E(TOP)= -0.980
APW+lo
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
POTENTIAL PARAMETERS
L U(R) U'(R) DU/DE DU'/DE NORM-U'
0 -0.316772E+00 0.486302E+00 0.357840E+00 0.555940E+00 0.839047E-01 1 1 1
1 0.699467E-01 -0.762544E+00 -0.425985E+00 -0.362181E+00 0.139495E+00 0 0 0
2 0.106339E+01 0.803222E+00 -0.760406E-01 -0.386702E+00 0.300996E-02 0 0 0
3 0.129101E+01 0.194356E+01 -0.459918E-01 -0.340441E+00 0.858408E-03 0 0 0
4 0.146060E+01 0.316408E+01 -0.330631E-01 -0.311327E+00 0.371943E-03 0 0 0
5 0.160544E+01 0.449210E+01 -0.255650E-01 -0.289598E+00 0.192984E-03 0 0 0
6 0.173524E+01 0.592788E+01 -0.206356E-01 -0.272237E+00 0.111461E-03 0 0 0
7 0.185442E+01 0.746719E+01 -0.171525E-01 -0.257832E+00 0.692914E-04 0 0 0
8 0.196547E+01 0.910511E+01 -0.145694E-01 -0.245577E+00 0.454949E-04 0 0 0
9 0.206998E+01 0.108369E+02 -0.125850E-01 -0.234961E+00 0.311710E-04 0 0 0
10 0.216907E+01 0.126583E+02 -0.110184E-01 -0.225636E+00 0.221040E-04 0 0 0
LOCAL ORBITAL POTENTIAL PARAMETERS
L U(R) U'(R) NORM U1U2 NORM UE1U2
0 0.461816E+00 0.110004E+01 0.775671E+00 0.182324E+00 0 2 0
LO COEFFICIENT: l,A,B,C 0 0.96866 0.85749 0.00000
LO COEFFICIENT: l,A,B,C 0 0.62812 0.00000 0.43085
LO COEFFICIENT: l,A,B,C 1 0.99812 0.16389 0.00000
POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H:
(L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE )
NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 171
CPTIME ATPAR = 0.3
R-MT= 1.6900000 1.6900000
FRACTIONAL VOLUME WITHIN MT= 0.0343023 0.0343023
ONE/UNIT CELL VOLUME= 0.169658190E-02
LATTICE CONSTANTS ARE: 9.31730 9.31730 23.51992
K= 0 0 0 IND= 1
1. WAVE= 0 0 0 TAUP=????????????????????
WARPING=????????????????????
K= -1 -1 -1 IND= 2
1. WAVE= 1 1 1 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
2. WAVE= -1 -1 -1 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
K= -1 0 0 IND= 6
1. WAVE= 1 0 0 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
2. WAVE= 0 0 1 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
3. WAVE= 0 1 0 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
4. WAVE= 0 -1 0 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
5. WAVE= 0 0 -1 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
6. WAVE= -1 0 0 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
K= -1 -1 0 IND= 6
1. WAVE= 1 1 0 TAUP= 1.00000 0.00000
WARPING= -0.08434 0.00000
2. WAVE= 1 0 1 TAUP= 1.00000 0.00000
WARPING= -0.08434 0.00000
3. WAVE= 0 1 1 TAUP= 1.00000 0.00000
WARPING= -0.08434 0.00000
4. WAVE= 0 -1 -1 TAUP= 1.00000 0.00000
WARPING= -0.08434 0.00000
5. WAVE= -1 0 -1 TAUP= 1.00000 0.00000
WARPING= -0.08434 0.00000
6. WAVE= -1 -1 0 TAUP= 1.00000 0.00000
WARPING= -0.08434 0.00000
K= -2 -1 -1 IND= 6
1. WAVE= 2 1 1 TAUP= 1.00000 0.00000
WARPING= 0.00400 0.00000
2. WAVE= 1 1 2 TAUP= 1.00000 0.00000
WARPING= 0.00400 0.00000
3. WAVE= 1 2 1 TAUP= 1.00000 0.00000
WARPING= 0.00400 0.00000
4. WAVE= -1 -2 -1 TAUP= 1.00000 0.00000
WARPING= 0.00400 0.00000
5. WAVE= -1 -1 -2 TAUP= 1.00000 0.00000
WARPING= 0.00400 0.00000
6. WAVE= -2 -1 -1 TAUP= 1.00000 0.00000
WARPING= 0.00400 0.00000
K= -1 0 1 IND= 6
1. WAVE= 1 0 -1 TAUP= 1.00000 0.00000
WARPING= 0.00957 0.00000
2. WAVE= 0 -1 1 TAUP= 1.00000 0.00000
WARPING= 0.00957 0.00000
3. WAVE= -1 1 0 TAUP= 1.00000 0.00000
WARPING= 0.00957 0.00000
4. WAVE= 1 -1 0 TAUP= 1.00000 0.00000
WARPING= 0.00957 0.00000
5. WAVE= 0 1 -1 TAUP= 1.00000 0.00000
WARPING= 0.00957 0.00000
6. WAVE= -1 0 1 TAUP= 1.00000 0.00000
WARPING= 0.00957 0.00000
K= -2 -2 -1 IND= 6
1. WAVE= 2 2 1 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
2. WAVE= 2 1 2 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
3. WAVE= 1 2 2 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
4. WAVE= -1 -2 -2 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
5. WAVE= -2 -1 -2 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
6. WAVE= -2 -2 -1 TAUP= 0.00000 0.00000
WARPING= 0.00000 0.00000
K= -2 -1 0 IND=12
1. WAVE= 2 1 0 TAUP= 1.00000 0.00000
WARPING= -0.00084 0.00000
2. WAVE= 1 0 2 TAUP= 1.00000 0.00000
WARPING= -0.00084 0.00000
3. WAVE= 0 2 1 TAUP= 1.00000 0.00000
WARPING= -0.00084 0.00000
4. WAVE= 0 -2 -1 TAUP= 1.00000 0.00000
WARPING= -0.00084 0.00000
5. WAVE= -1 0 -2 TAUP= 1.00000 0.00000
WARPING= -0.00084 0.00000
6. WAVE= -2 -1 0 TAUP= 1.00000 0.00000
WARPING= -0.00084 0.00000
7. WAVE= 0 1 2 TAUP= -1.00000 0.00000
WARPING= 0.00084 0.00000
8. WAVE= 0 -1 -2 TAUP= -1.00000 0.00000
WARPING= 0.00084 0.00000
9. WAVE= 2 0 1 TAUP= -1.00000 0.00000
WARPING= 0.00084 0.00000
10. WAVE= 1 2 0 TAUP= -1.00000 0.00000
WARPING= 0.00084 0.00000
11. WAVE= -1 -2 0 TAUP= -1.00000 0.00000
WARPING= 0.00084 0.00000
12. WAVE= -2 0 -1 TAUP= -1.00000 0.00000
WARPING= 0.00084 0.00000
K= -1 -1 1 IND= 6
Working with 1 x 2 Process Grid
My ID = 0
DESCPANEL, DESCHS, DESCZ (2): 0 1 1
0 >; nsl2 = 25 , lld = 1075
descr = 1 0 1075 25 80
25 0 0 1075
Time for al,bl: 9.99999999999990D-003
nlo 44
Time for los: 0.420000000000000
Time for LOOP 260: 8.89000000000000
HNS: Loop 140: 0.0 Loop 90: 0.9 matrix update: 14.4loop 30: 0.0(wall time)
Cholesky INFO = 1
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