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mpich & openmpi
Date: 2017/08/03 01:06
Name: tata

Dear Professor Ozaki,

This message is related with recent post (http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2209) by Kylin.

The "cluster" eigenvalue solver behaves a little strange when OpenMX is compiled with MPICH2.For example, in case of "big" Dy2Fe14B cell the work finishes without errors however, in case of "small" Cr-dimer there are errors. I would like to mention that application of Kylin's recipe does not work.

Best regards, tata


***** Dy2Fe14B *****
System.CurrrentDirectory ./ # default=./
System.Name dfb
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)

Species.Number 3
<Definition.of.Atomic.Species
Dy Dy8.0-s2p2d2f1 Dy_PBE13_OC
Fe Fe6.0S-s2p2d1 Fe_PBE13S
B B7.0-s2p2 B_PBE13
Definition.of.Atomic.Species>

<scf.pcc.opencore
Dy -1
Fe 0
B 0
scf.pcc.opencore>

Atoms.Number 68
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 Dy 0.26782080555365 0.26815986846830 0.99999216467047 3.0 8.0
2 Dy 0.73218389805283 0.73184270481255 0.99999104991480 3.0 8.0
3 Dy 0.23218263285816 0.76815807180053 0.49999115960916 3.0 8.0
4 Dy 0.76782126427272 0.23183993047931 0.49999222062015 3.0 8.0
5 Dy 0.14615150414514 0.85385728271655 0.99999796545020 3.0 8.0
6 Dy 0.85384860568101 0.14614333230810 0.99999805996793 3.0 8.0
7 Dy 0.64615139385418 0.64614251807155 0.49999794400963 3.0 8.0
8 Dy 0.35384863737072 0.35385683203799 0.49999801053931 3.0 8.0
9 Fe 0.22410227181378 0.56556672146428 0.12591199795315 8.0 6.0
10 Fe 0.77591331775235 0.43444874814941 0.87402690188011 8.0 6.0
11 Fe 0.93448089944080 0.72411163832173 0.62589409052115 8.0 6.0
12 Fe 0.06553009057353 0.27590544483590 0.37403759102562 8.0 6.0
13 Fe 0.77589597295689 0.43444285978415 0.12591177777493 8.0 6.0
14 Fe 0.22408581084998 0.56555258700021 0.87402537796325 8.0 6.0
15 Fe 0.06552632096981 0.27588844829212 0.62590081254168 8.0 6.0
16 Fe 0.93446961661622 0.72409489358557 0.37403790474017 8.0 6.0
17 Fe 0.72408205802452 0.93444601732853 0.37401958847321 8.0 6.0
18 Fe 0.27589255078484 0.06556459273368 0.62589247795787 8.0 6.0
19 Fe 0.43446554712622 0.77591112772255 0.87402860103359 8.0 6.0
20 Fe 0.56552856038378 0.22411489911745 0.12588380680418 8.0 6.0
21 Fe 0.27591807721718 0.06555342384100 0.37402013510171 8.0 6.0
22 Fe 0.72410441859371 0.93442453250682 0.62589221272580 8.0 6.0
23 Fe 0.56553259117990 0.22408965555904 0.87402880380829 8.0 6.0
24 Fe 0.43448264000316 0.77588582583251 0.12587952422996 8.0 6.0
25 Fe 0.03738736516207 0.35847287597894 0.17444753052775 8.0 6.0
26 Fe 0.96261304075339 0.64152746670801 0.82537865234492 8.0 6.0
27 Fe 0.14153951298786 0.53739711918893 0.67442623861612 8.0 6.0
28 Fe 0.85846893324175 0.46260792548452 0.32541079581600 8.0 6.0
29 Fe 0.96261024226174 0.64153182721623 0.17444572558706 8.0 6.0
30 Fe 0.03738568973258 0.35847316955593 0.82538866303311 8.0 6.0
31 Fe 0.85846841496951 0.46259708085535 0.67442560491007 8.0 6.0
32 Fe 0.14152779993634 0.53739524991170 0.32540537366739 8.0 6.0
33 Fe 0.53739093420157 0.14153466508917 0.32535858283470 8.0 6.0
34 Fe 0.46259706906703 0.85846462606400 0.67441788510544 8.0 6.0
35 Fe 0.64153537237909 0.96260214601231 0.82536768627769 8.0 6.0
36 Fe 0.35846624677635 0.03741498358523 0.17440346697945 8.0 6.0
37 Fe 0.46261004744899 0.85846431441056 0.32535606855400 8.0 6.0
38 Fe 0.53739938177886 0.14153511224839 0.67441923522247 8.0 6.0
39 Fe 0.35846377455635 0.03739742133169 0.82536883727803 8.0 6.0
40 Fe 0.64154219041177 0.96259150776358 0.17440580116543 8.0 6.0
41 Fe 0.09758921125065 0.09759463617881 0.20054623875544 8.0 6.0
42 Fe 0.90241034024108 0.90240512885880 0.79944048219156 8.0 6.0
43 Fe 0.40241186620202 0.59759046034796 0.70054530773904 8.0 6.0
44 Fe 0.59759055002044 0.40240996530040 0.29944193521948 8.0 6.0
45 Fe 0.90241393812874 0.90240746340530 0.20054501604184 8.0 6.0
46 Fe 0.09758755908073 0.09759253695641 0.79944216528355 8.0 6.0
47 Fe 0.59759112464696 0.40240879312687 0.70054626486418 8.0 6.0
48 Fe 0.40240771612878 0.59759156594756 0.29944078958706 8.0 6.0
49 Fe 0.31661369413320 0.31662486614241 0.24577948758283 8.0 6.0
50 Fe 0.68339193494268 0.68338575142462 0.75418325037507 8.0 6.0
51 Fe 0.18338342319464 0.81662195296459 0.74577713742201 8.0 6.0
52 Fe 0.81660971717356 0.18338661306698 0.25418449055192 8.0 6.0
53 Fe 0.68338530539124 0.68337551431304 0.24577701171936 8.0 6.0
54 Fe 0.31660867061652 0.31661408562371 0.75418426962079 8.0 6.0
55 Fe 0.81661438586102 0.18337780868253 0.74578063575653 8.0 6.0
56 Fe 0.18339256981920 0.81661466111825 0.25418343374474 8.0 6.0
57 Fe 0.49999973051163 0.50000015008362 0.11594258641698 8.0 6.0
58 Fe 0.50000026633919 0.50000062562456 0.88404494894170 8.0 6.0
59 Fe 0.99999942602552 -0.00000009423319 0.61594299017331 8.0 6.0
60 Fe 1.00000051719953 -0.00000029167596 0.38404425548076 8.0 6.0
61 Fe 0.99999984529091 0.50000530155275 -0.00010857449245 8.0 6.0
62 Fe 1.00000262069595 0.49999773792036 0.49989202740731 8.0 6.0
63 Fe 0.49999992567139 -0.00000175277995 0.49987555234028 8.0 6.0
64 Fe 0.50000186127031 1.00000128334180 0.99987497682839 8.0 6.0
65 B 0.37356577385556 0.62642016460176 0.99997014565654 1.5 1.5
66 B 0.62643084942872 0.37357769452996 0.99997093332297 1.5 1.5
67 B 0.87357257736145 0.87357592362924 0.49996940953040 1.5 1.5
68 B 0.12642381821747 0.12642691704591 0.49997056132901 1.5 1.5
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit AU
<Atoms.UnitVectors
16.583499720773563 0.000000000000000 0.000000000000000
0.000000000000000 16.582678138110523 0.000000000000000
0.000000000000000 0.000000000000000 22.572177215663423
Atoms.UnitVectors>

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 300 # default=150 (Ry)
scf.Ngrid 90 90 120
scf.maxIter 300 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.150 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-5 # default=1.0e-6 (Hartree)

Output:
...

******************* MD= 1 SCF= 1 *******************
<Cluster> Solving the eigenvalue problem...
1 Dy MulP 2.4237 4.0205 sum 6.4442 diff -1.5967
2 Dy MulP 2.4237 4.0205 sum 6.4442 diff -1.5967
3 Dy MulP 2.4237 4.0204 sum 6.4442 diff -1.5967
4 Dy MulP 2.4237 4.0205 sum 6.4442 diff -1.5967
5 Dy MulP 2.5210 4.1367 sum 6.6578 diff -1.6157
6 Dy MulP 2.5210 4.1367 sum 6.6578 diff -1.6157
7 Dy MulP 2.5210 4.1367 sum 6.6577 diff -1.6157
8 Dy MulP 2.5210 4.1367 sum 6.6577 diff -1.6157
9 Fe MulP 8.2732 6.4065 sum 14.6797 diff 1.8666
10 Fe MulP 8.2732 6.4068 sum 14.6800 diff 1.8664
11 Fe MulP 8.2731 6.4063 sum 14.6794 diff 1.8668
12 Fe MulP 8.2731 6.4065 sum 14.6796 diff 1.8666
13 Fe MulP 8.2732 6.4065 sum 14.6797 diff 1.8667
14 Fe MulP 8.2732 6.4068 sum 14.6800 diff 1.8664
15 Fe MulP 8.2731 6.4063 sum 14.6794 diff 1.8669
16 Fe MulP 8.2731 6.4064 sum 14.6795 diff 1.8667
17 Fe MulP 8.2732 6.4067 sum 14.6799 diff 1.8665
18 Fe MulP 8.2732 6.4067 sum 14.6799 diff 1.8665
19 Fe MulP 8.2731 6.4063 sum 14.6794 diff 1.8668
20 Fe MulP 8.2731 6.4064 sum 14.6795 diff 1.8668
..........
......

Sum of MulP: up = 491.11493 down = 392.88507
total= 884.00000 ideal(neutral)= 884.00000
<DFT> Total Spin Moment (muB) = 98.229850645840
<DFT> Mixing_weight= 0.150000000000
<DFT> Uele = -850.594945465500 dUele = 1.000000000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000010000000
...


***** Cr-dimer *****
Input:
System.CurrrentDirectory ./ # default=./
System.Name cr2
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)

Species.Number 1
<Definition.of.Atomic.Species
Cr Cr8.0-s2p2d1 Cr_CA13
Definition.of.Atomic.Species>

Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Cr 0.00000 0.00000 0.00000 9.0 5.0
2 Cr 0.00000 2.00000 0.00000 9.0 5.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU

scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.0010 # default=0.30
scf.Min.Mixing.Weight 0.0001 # default=0.001
scf.Max.Mixing.Weight 0.3000 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)


Output:
...
...
******************* MD= 1 SCF= 1 *******************
<Cluster> Solving the eigenvalue problem...
Assertion failed in file src/mpid/ch3/src/ch3u_buffer.c at line 77: FALSE
memcpy argument memory ranges overlap, dst_=0x543d130 src_=0x543d130 len_=16
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Re: mpich & openmpi ( No.1 )
Date: 2017/08/03 10:58
Name: Kylin

Dear tata

the different configuration will invoke the difference function and modulus in openmx. Thus for Cr-dimer calculation, the self-to-self MPI memory copy is involved which may be in-suitable for certain c compiler or MPI code.

So if you want to solve this problem either to take a new MPI code or to correct ALL related code (e.g. Eigen_PHH.c and Eigen_PReHH.c )containing the self-to-self MPI memory copy.

Cheers
Kylin

メンテ
Re: mpich & openmpi ( No.2 )
Date: 2017/08/03 17:40
Name: tata

Dear Kylin,

Proposed by you changes in Eigen_PHH.c and Eigen_PReHH.c works! Earlier, my student corrected the Eigen_PHH.c only. Thank you very much for your deep travel in OpenMX code.

Cheers, tata
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