USPEX-9.2.7 with Espresso-5.0.2 (running T19_QuantumEspresso)
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nsolomat
Jun 3, 2013, 2:16:32 PM6/3/13
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Hi Uspex users,
Perhaps this problem has already been addressed, but I wasn't able to find the specific issue resolved. (It is probably a simple fix.) I am having trouble successfully running the example, T19_QuantumEspresso.
I am getting "PROBLEM_read_QuantumEspresso_energy" errors in my log file. When running espresso with the same input file ( pq.x < qe.in) it works, but when running through USPEX the output file seems to terminate and does not include energies, which likely generates the error (as mentioned here: https://groups.google.com/forum/?fromgroups#!topic/uspex/uFpiiqF6e5E).I appreciate any helpful tips. Thank you!
The output file ends with:
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.66 Mb ( 2174, 20)
NL pseudopotentials 2.12 Mb ( 2174, 64)
Each V/rho on FFT grid 0.53 Mb ( 34992)
Each G-vector array 0.13 Mb ( 17287)
G-vector shells 0.01 Mb ( 1135)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.65 Mb ( 2174, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.02 Mb ( 64, 20)
Arrays for rho mixing 4.27 Mb ( 34992, 8)
The log file contains the following (it continues for a long time):
< M A T L A B (R) >
Copyright 1984-2011 The MathWorks, Inc.
R2011b (7.13.0.564) 64-bit (glnxa64)
August 13, 2011
To get started, type one of these: helpwin, helpdesk, or demo.
For product information, visit www.mathworks.com.
>> >> >> >> >> >>
ans =
0
nothing =
0
optType =
enthalpy
ORG_STRUC =
minDistMatrice: 0.8000
CenterminDistMatrice: []
ionChange: 8
tournament: []
numIons: 8
commandExecutable: {1x4 cell}
howManySwaps: 0
minAngle: 55
minDiagAngle: 30
latVolume: 75
sourceFold: 'Specific'
constLattice: 0
minVectorLength: 2.5000
Kresol: [0.1600 0.1400 0.1200 0.1000]
percSliceShift: 1
abinitioCode: [10 10 10 10]
platform: 12
mutationRate: 0.5000
atomType: 6
numProcessors: [1 1 1 1]
wallTime: '2:00'
constLat: []
calcPath: '.'
homePath: '/home/nsolomat/USPEX_9.2.7_2012/TEST'
initialPopSize: 10
manyParents: 0
minSlice: 2
maxSlice: 8
howManyOffsprings: []
howManyPermutations: []
howManyAtomMutations: []
howManyProliferate: []
howManyRand: []
keepBestHM: 2
dynamicalBestHM: 2
alpha: -1
stopCrit: 8
splitCell: 0
splitInto: 1
reoptOld: 0
volBestHowMany: 4
volTimeConst: 0.2500
pickUpYN: 0
doSpaceGroup: 1
pickUpGen: 1
pickUpFolder: 1
RmaxFing: 8
deltaFing: 0.0800
sigmaFing: 0.0300
doFing: 1
toleranceFing: 0.0030
toleranceBestHM: 0.0300
numGenerations: 10
populationSize: 10
ionCh: [0 8]
read_Handles: {1x15 cell}
octave: []
erf_table: [803x1 double]
resubmitter: []
write_Handles: {1x15 cell}
pegasus: 0
hreidar: 0
gonzales: 0
cscs: 0
xcom: 0
Skif: 0
MVS15k: 0
nonP: 1
MVS50k: 0
Cyberia: 0
BGremote: 0
Mars: 0
neolith: 0
xservDE: 0
ABAX: 0
QSH: 0
paluBack: 0
SIESTAlocal: 0
CFN: 0
BlueGene: 0
pickedUP: []
continuedNow: 0
TESTING: []
maxErrors: 7
numMols: []
molCh: []
molChange: []
typesAList: []
STDMOL: []
minDistMOLMatrice: 0.8000
fracGene: 0.4000
fracRand: 0.2000
fracPerm: 0
fracRotMut: []
fracAtomsMut: 0.2000
fracAddDel: []
howManyMut: 4
coorMutationDegree: 1
XCOMserver: []
remote: 0
remoteTALC: 0
username: []
PortNumber: []
RemotePath: []
remoteFolder: []
localfolder: []
MtypeLIST: []
optimDistances: 1
submitCount: 0
repeatForStatistics: 1
maxDistHeredity: 0.5000
weight: 1
optType: 1
valencies: 4
NvalElectrons: 4
goodBonds: 0.1500
Nslabs: 3
antiSeedsMax: 0
antiSeedsSigma: 1.0000e-03
ordering: 1
antiSeedsActivation: 500
var_comp: 0
molecules: 0
cluster: 0
vacuumSize: [10 10 10 10]
nsym: [1x230 double]
nsymN: [0 0]
sym_coef: 1
symmetrize: 0
SGtolerance: 0.0400
numParents: 2
opt_sign: 1
averageEnergy: 1000000
averageFitness: 1000000
initialSoftMutFreq: 0
softMutOnly: [11x1 double]
softMutTill: 10
GoodCell: 1
SOFTMODE: []
chargeNeutrality: 0
checkConnectivity: 1
log_file: 'OUTPUT.txt'
PSO: 0
PSO_softMut: []
PSO_rand: []
PSO_BestStruc: []
PSO_BestEver: []
cor_dir: 1
correlation_coefficient: 1
howManyTrans: []
fracTrans: []
specificTrans: 0
firstGeneSplit: []
splitN: 0
minAt: []
maxAt: []
firstGeneMax: []
resFolder: 'results1'
whichCluster: 'nonParallel'
bestFrac: 0.8000
lattice: 75
specificSwaps: 0
hardCore: 0.8000
numParallelCalcs: 1
Crystal built with the symmetry group 113 (P-42_1m)
Crystal built with the symmetry group 141 (I4_1/amd)
Crystal built with the symmetry group 14 (P2_1/a)
Crystal built with the symmetry group 207 (P432)
Crystal built with the symmetry group 100 (P4bm)
Crystal built with the symmetry group 6 (Pm)
Crystal built with the symmetry group 212 (P4_332)
Crystal built with the symmetry group 89 (P422)
Crystal built with the symmetry group 78 (P4_3)
Crystal built with the symmetry group 26 (Pmc2_1)
ans =
0
pw.x < qe.in > output: Signal 46
Calculated in 0.33937 sec
whichInd = 1
PROBLEM_read_QuantumEspresso_energy 1
ans =
0
/global/home/nsolomat/USPEX_9.2.7_2012/TEST/CalcFold1
pw.x < qe.in > output: Signal 46
Calculated in 0.29631 sec
whichInd = 1
PROBLEM_read_QuantumEspresso_energy 1
ans =
0
/global/home/nsolomat/USPEX_9.2.7_2012/TEST/CalcFold1
pw.x < qe.in > output: Signal 46
Calculated in 0.31482 sec
whichInd = 1
PROBLEM_read_QuantumEspresso_energy 1
huy pham
Jun 3, 2013, 2:34:39 PM6/3/13
to nsol...@ucla.edu, uspex
Hi
The output file ends with: Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 2174, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each <psi_i|beta_j> matrix 0.02 Mb ( 64, 20) Arrays for rho mixing 4.27 Mb ( 34992, 8)
It is the thing that you run pw.x only or with USPEX ? It looks like your pw.x can not go further. If it is the case, you can ask in the PW forum. Try to make sure that your pw.x is run ok, without USPEX.
pw.x < qe.in > output: Signal 46 Calculated in 0.33937 sec whichInd = 1 PROBLEM_read_QuantumEspresso_energy 1
Did you try
"./pw.x < qe.in > output" (instead of "pw.x < qe.in > output")
in the USPEX input file ?
Hope this helps,
Huy
Pham Cong Huy
PhD student, Condensed Matter Section
SISSA International School for Advanced Studies
Via Bonomea 265, I- 34136, Trieste, Italy
E-mail:
pchu...@gmail.com
cp...@sissa.it
Pham Cong Huy
PhD student, Condensed Matter Section
SISSA International School for Advanced Studies
Via Bonomea 265, I- 34136, Trieste, Italy
E-mail:
pchu...@gmail.com
cp...@sissa.it
Qiang Zhu
Jun 3, 2013, 6:30:25 PM6/3/13
to nsol...@ucla.edu, uspex
pw.x < qe.in > output: Signal 46 Calculated in 0.33937 sec whichInd = 1 PROBLEM_read_QuantumEspresso_energy 1 >>>
It indicates that your pw.x does not work properly. I assume you are using
0 : whichCluster (0: no-job-script, 1: local submission, 2: remote submission)In this case, be careful about the command line:% commandExecutablepw.x < qe.in > output% EndExecutableMatlab will call this command exactly like what you do by your hand. The path of pw.x executable and the corresponding math library should be already in the your personalized local environment. Otherwise, you need to give the full path for 'pw.x'. You can go to the CalcFolder1, and try to run calculation by typing the proper command. If the calculation goes through, go back to the main directly, use the same command in your INPUT.txt, ./Clean, and redo the calculation.
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Qiang Zhu (Ph.D)
ESS 365
Department of Geosciences
Stony Brook University
NY 11794-2100
ESS 365
Department of Geosciences
Stony Brook University
NY 11794-2100
USPEX download Page: http://uspex.stonybrook.edu/
nsolomat
Jun 10, 2013, 12:30:03 PM6/10/13
to us...@googlegroups.com
Thank you very much for your responses. We got it to work!
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