[Pw_forum] How to solve the "wrong ngm" error in allocate_fft() that shows up only in parallel mode?
Suchit
such.engr at gmail.com
Sun May 22 18:25:36 CEST 2016
Dear All,
I am trying to install and use the parallel version of Quantum Espresso
5.4.0. During the
"./configure" step, the parallel machine is detected successfully, and
"make all" also does not
return any errors. However, when I run a simple Silicon example, I end up
with an allocate_fft error,
and it appears that the ngm value in the program is incorrect. I also ran
configure and make on QE-5.4.0
successfully by disabling parallel mode, and found that the same Silicon
example works well without any allocate_fft and
ngm errors.
Below I provide contents from three files. The "Si.scf.in" is the input
file to pw.x. The "Si.scf-SerialMode.out"
is the output of pw.x built by disabling the parallel mode, and SCF
converges without errors -- below I have only shown the
first few lines for brevity. The "Si.scf-ParallelMode.out" is the output of
pw.x built by enabling parallel mode (default option).
The "wrong ngm" error in allocate_fft() can be seen, also all the values in
the "G vectors stick info" are zeroed out.
I am using 64-bit Cygwin for this work. During configure step for both
serial and parallel modes I use the internal BLAS, LAPACK, and FFT
libraries. Thanks for any help you might have to offer.
With Best Regards,
--Suchit
################ Si.scf.in starts here ########################
&CONTROL
title = 'Silicon' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './out' ,
pseudo_dir =
'/cygdrive/c/Users/sbhattarai/Documents/QuantumEspresso/espresso-5.4.0/pseudo'
prefix = 'Si' ,
iprint = 1 ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 10,
nat = 2,
ntyp = 1,
nbnd = 10
ecutwfc = 30 ,
ecutrho = 120 ,
/
&ELECTRONS
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'cg' ,
/
ATOMIC_SPECIES
Si 28.08600 Si.pbe-hgh.UPF
ATOMIC_POSITIONS alat
Si 0.000000000 0.000000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
K_POINTS gamma
################# End of Si.scf.in #############################
############### Start of first few lines of Si.scf-SerialMode.out
#################
Program PWSCF v.5.4.0 starts on 22May2016 at 8:42:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Serial version
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 421 421 109 5577 5577 701
Tot 211 211 55
Title:
Silicon
bravais-lattice index = 2
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 250.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
############### End of first few lines of Si.scf-SerialMode.out
###################
############# Start of first few lines of Si.scf-ParallelMode.out
###################
Program PWSCF v.5.4.0 (svn rev. 12350) starts on 22May2016 at 9:12:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 0 0 0 0 0 0
Tot 0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine allocate_fft (1):
wrong ngm
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
############# End of first few lines of Si.scf-ParallelMode.out
####################
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