[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax
Bramha Pandey
pandey.bramha at gmail.com
Sun Apr 7 16:01:07 CEST 2013
Thanks Prof. Paolo first of all for your reply.
I am also checking the config.log file and find that >>>>>
configure:8022: gfortran -o conftest -g -O2 conftest.f >&5
/tmp/ccaS2fBm.o: In function `MAIN__':
/home/bramha/espresso-5.0.2/conftest.f:2: undefined reference to
`dfftw_execute_dft_'
collect2: error: ld returned 1 exit status
configure:8022: $? = 1
configure: failed program was:
| program main
| call dfftw_execute_dft
| end
configure:8022: gfortran -o conftest -g -O2 conftest.f -lfftw3 -lm >&5
configure:8022: $? = 0
configure:8039: result: -lfftw3
I am using external FFTW v.3 (-D__FFTW3 in make.sys) and FFT_LIBS =
-lfftw3
Then Sir please let me know how can i get rid of from this error.
Thanks in advanced for your help.
On Sun, Apr 7, 2013 at 7:16 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote:
> Now it is starting to resemble to a decent bug report.
> Which FFT have you loaded? internal FFTW v.2 (-D__FFTW
> in make.sys)? external FFTW v.3 (-D__FFTW3 in make.sys)?
> in the latter case, which library?
>
> P.
>
> On Sun, 2013-04-07 at 08:55 +0545, Bramha Pandey wrote:
> > Dear All,
> >
> > As suggested by Prof. Paulatto, i have drop the nrXX flag and made my
> > input as given below for the vc-relax at external pres=0. But again i
> > am trapped by the above mention error 'fft_scalar_MOD_cfft3d at
> > fft_scalar.f90:1218'.
> >
> > My Input is,
> > &control
> > calculation = 'vc-relax'
> > restart_mode='from_scratch',
> > prefix='lis',
> > tstress = .true.
> > tprnfor = .true.
> > pseudo_dir = '/home/bramha/espresso-5.0.2/pseudo/',
> > outdir='/home/bramha/tempo1/'
> > /
> > &system
> > ibrav= 4, nat= 4, celldm(1) =5.97, celldm(3) =2.664,
> > ntyp= 2,
> > ecutwfc = 65,
> > ecutrho= 720,
> > /
> > &electrons
> > mixing_beta = 0.7
> > conv_thr = 1.0d-9
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > /
> > &CELL
> > cell_dynamics = 'bfgs'
> > press = 0 ,cell_factor=3.2
> > /
> > ATOMIC_SPECIES
> > B 10.81 B.pz-n-rrkjus_psl.0.1.UPF
> > N 14.01 N.pz-n-rrkjus_psl.0.1.UPF
> >
> > ATOMIC_POSITIONS crystal
> > B 0.0000 0.0000 0.0000 0 0 1
> > B 0.0000 0.0000 0.5000 0 0 1
> > N 0.3333 0.6666 0.0000 0 0 1
> > N 0.6666 0.3333 0.5000 0 0 1
> > K_POINTS automatic
> > 1 1 1 1 1 1
> >
> >
> > The last part of output is given as
> > convergence has been achieved in 24 iterations
> >
> > Forces acting on atoms (Ry/au):
> >
> > atom 1 type 1 force = -0.00000477 -0.00024529
> > 0.00000000
> > atom 2 type 1 force = -0.00021005 -0.00012678
> > 0.00000000
> > atom 3 type 2 force = 0.00000575 0.00024472
> > 0.00000000
> > atom 4 type 2 force = 0.00020906 0.00012735
> > 0.00000000
> >
> > Total force = 0.000000 Total SCF correction =
> > 0.000000
> >
> >
> > entering subroutine stress ...
> >
> > total stress (Ry/bohr**3) (kbar) P=
> > 0.07
> > -0.00000077 0.00000001 0.00000000 -0.11 0.00
> > 0.00
> > 0.00000001 -0.00000076 0.00000000 0.00 -0.11
> > 0.00
> > 0.00000000 0.00000000 0.00000300 0.00 0.00
> > 0.44
> >
> >
> > bfgs converged in 28 scf cycles and 26 bfgs steps
> > (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> >
> > End of BFGS Geometry Optimization
> >
> > Final enthalpy = -53.3474819042 Ry
> > Begin final coordinates
> > new unit-cell volume = 226.74105 a.u.^3 ( 33.59956 Ang^3 )
> >
> > CELL_PARAMETERS (alat= 5.97000000)
> > 0.795207008 0.000004344 0.000000000
> > -0.397599742 0.688671648 0.000000000
> > 0.000000000 0.000000000 1.945868093
> >
> > ATOMIC_POSITIONS (crystal)
> > B 0.000000000 0.000000000 0.000000000 0 0 1
> > B 0.000000000 0.000000000 0.500000000 0 0 1
> > N 0.333300000 0.666600000 0.000000000 0 0 1
> > N 0.666600000 0.333300000 0.500000000 0 0 1
> > End final coordinates
> >
> >
> >
> > A final scf calculation at the relaxed structure.
> > The G-vectors are recalculated for the final unit cell
> > Results may differ from those at the preceding step.
> >
> > G-vector sticks info
> > --------------------
> > sticks: dense smooth PW G-vecs: dense smooth
> > PW
> > Sum 1123 409 139 73953 16043
> > 3185
> >
> >
> >
> > bravais-lattice index = 4
> > lattice parameter (alat) = 5.9700 a.u.
> > unit-cell volume = 226.7411 (a.u.)^3
> > number of atoms/cell = 4
> > number of atomic types = 2
> > number of electrons = 16.00
> > number of Kohn-Sham states= 8
> > kinetic-energy cutoff = 65.0000 Ry
> > charge density cutoff = 720.0000 Ry
> > convergence threshold = 1.0E-11
> > mixing beta = 0.7000
> > number of iterations used = 8 plain mixing
> > Exchange-correlation = LDA ( 1 1 0 0 0)
> > EXX-fraction = 0.00
> >
> > celldm(1)= 5.970000 celldm(2)= 0.000000 celldm(3)=
> > 2.664000
> > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=
> > 0.000000
> >
> > crystal axes: (cart. coord. in units of alat)
> > a(1) = ( 0.795207 0.000004 0.000000 )
> > a(2) = ( -0.397600 0.688672 0.000000 )
> > a(3) = ( 0.000000 0.000000 1.945868 )
> >
> > reciprocal axes: (cart. coord. in units 2 pi/alat)
> > b(1) = ( 1.257530 0.726026 -0.000000 )
> > b(2) = ( -0.000008 1.452066 0.000000 )
> > b(3) = ( 0.000000 -0.000000 0.513909 )
> >
> >
> > PseudoPot. # 1 for B read from file:
> > /home/bramha/espresso-5.0.2/pseudo/B.pz-n-rrkjus_psl.0.1.UPF
> > MD5 check sum: a847b55f6259639101c9db6da762c408
> > Pseudo is Ultrasoft + core correction, Zval = 3.0
> > Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.
> > 9415
> > Using radial grid of 1059 points, 4 beta functions with:
> > l(1) = 0
> > l(2) = 0
> > l(3) = 1
> > l(4) = 1
> > Q(r) pseudized with 0 coefficients
> >
> >
> > PseudoPot. # 2 for N read from file:
> > /home/bramha/espresso-5.0.2/pseudo/N.pz-n-rrkjus_psl.0.1.UPF
> > MD5 check sum: c1732f0762dc395df9a12597a43685d9
> > Pseudo is Ultrasoft + core correction, Zval = 5.0
> > Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.
> > 9415
> > Using radial grid of 1085 points, 4 beta functions with:
> > l(1) = 0
> > l(2) = 0
> > l(3) = 1
> > l(4) = 1
> > Q(r) pseudized with 0 coefficients
> >
> >
> > atomic species valence mass pseudopotential
> > B 3.00 10.81000 B( 1.00)
> > N 5.00 14.01000 N( 1.00)
> >
> > 2 Sym. Ops. (no inversion) found
> > (note: 2 additional sym.ops. were found but ignored
> > their fractional translations are incommensurate with FFT
> > grid)
> >
> >
> > Cartesian axes
> >
> > site n. atom positions (alat units)
> > 1 B tau( 1) = ( 0.0000000 0.0000000
> > 0.0000000 )
> > 2 B tau( 2) = ( 0.0000000 0.0000000
> > 0.9729340 )
> > 3 N tau( 3) = ( 0.0000025 0.4590700
> > 0.0000000 )
> > 4 N tau( 4) = ( 0.3975650 0.2295372
> > 0.9729340 )
> >
> > number of k points= 3
> > cart. coord. in units 2pi/alat
> > k( 1) = ( -0.6287611 -1.0890462 -0.2569547), wk =
> > 0.6666667
> > k( 2) = ( 0.6287730 -1.0890531 0.2569547), wk =
> > 0.6666667
> > k( 3) = ( -1.2575342 0.0000069 -0.2569547), wk =
> > 0.6666667
> >
> > Dense grid: 73953 G-vectors FFT dimensions: ( 45, 45,
> > 100)
> >
> > Smooth grid: 16043 G-vectors FFT dimensions: ( 25, 25,
> > 60)
> >
> > Largest allocated arrays est. size (Mb) dimensions
> > Kohn-Sham Wavefunctions 0.24 Mb ( 2000, 8)
> > NL pseudopotentials 0.98 Mb ( 2000, 32)
> > Each V/rho on FFT grid 3.09 Mb ( 202500)
> > Each G-vector array 0.56 Mb ( 73953)
> > G-vector shells 0.14 Mb ( 18794)
> > Largest temporary arrays est. size (Mb) dimensions
> > Auxiliary wavefunctions 0.98 Mb ( 2000, 32)
> > Each subspace H/S matrix 0.02 Mb ( 32, 32)
> > Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)
> > Arrays for rho mixing 24.72 Mb ( 202500, 8)
> >
> > Check: negative/imaginary core charge= -0.000009 0.000000
> >
> > Initial potential from superposition of free atoms
> >
> > starting charge 15.99951, renormalised to 16.00000
> > Starting wfc are 16 randomized atomic wfcs
> >
> > Writing output data file lis.save
> >
> > total cpu time spent up to now is 8636.0 secs
> >
> > per-process dynamical memory: 33.8 Mb
> >
> > Self-consistent Calculation
> >
> > iteration # 1 ecut= 65.00 Ry beta=0.70
> >
> > after above line no statement is printed and at terminal it shows the
> > above error.
> >
> > Please help me in this regard. I shall be highly obliged for your kind
> > attention.
> >
> >
> >
> > On Sat, Apr 6, 2013 at 6:10 PM, Bramha Pandey
> > <pandey.bramha at gmail.com> wrote:
> > Dear Prof. Paulatto Sir, Thanks for your prompt response.
> >
> > As i have tried to increased the ecutrho=1020 (approx 16 times
> > larger) and run with nrXX and nr1sXX as above setting it is
> > working. But If i was trying to do calculation without nrXX at
> > ecutrho=1020, same error occurred.
> >
> > That's why i have used the nrXX with doubt of such hard grid
> > value and so high ecutrho :((
> >
> >
> >
> > On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto
> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> > On 04/06/2013 08:01 AM, Bramha Pandey wrote:
> > > ecutwfc = 65,
> > > ecutrho= 720,
> > > nr1=120, nr2=120, nr3=120, >>>>firstly i have
> > taken it 80x80x80
> > > nr1s=100, nr2s=100, nr3s=100, >>> and 40x40x40 but
> > same error
> >
> >
> > Dear Bramha,
> > why are you setting the nrXX parameters by hand?
> > Normally they are
> > determined by ecutwfc and ecutrho; it is not necessary
> > to specify them
> > unless you are missing some symmetry operation, and
> > even then only as
> > little as possible.
> > The values yuou are (were) setting are 3 (2) times
> > larger than the default..
> >
> > Does the code work properly if you let nrXX alone?
> >
> > best
> >
> > --
> > Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS & Université Paris 6
> > phone: +33 (0)1 44275 084 / skype: paulatz
> > www: http://www-int.impmc.upmc.fr/~paulatto/
> > mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu
> > 75252 Paris Cédex 05
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> >
> >
> >
> >
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
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--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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