[Pw_forum] How to solve the "wrong ngm" error in allocate_fft() that shows up only in parallel mode?
GAO Zhe
flux_ray12 at 163.com
Sun Oct 30 15:06:22 CET 2016
Hi, Suchit,
Have you solved the allocate_fft() error for your Windows version QE?
Actually, I met the similar problem as you. But, it still seems slightly different.
The series version of QE 5.4.0 had been compiled under MinGW 32-bit with gfortran and cc. It runs well.
The allocate_fft() error, for me, only occurred if I tried to compile parallel version QE, no matter for which version (I have tried from 5.0.2 to 6.0.0) the same problem took place.
The only warning information was the last rows of mpif.h
Warning info: for QE 6.0.0: while compiling FFTXlib/stick_base.f90 and FFTXlib/fft_types.f90: at end of mpif.h, SAVE statement at (1) follows blanket SAVE statement. for QE 5.4.0: while compiling LAXlib/zhpev_drv.f90, the same. According to 8 years ago discussion, it seems to be the true reason: https://trac.mpich.org/projects/mpich/ticket/208
Two versions of gfortran (5.4.0 under cygwin 32-bit and 4.6.2 under mingw 32-bit) had been tested, the same problem remained.
32-bit MPICH2-1.4.1p1 was used for all parallel compiling.
Would you like to share your idea with me for solving the allocate_fft error?
Thank you very much,
Best Regards,
--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,
No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251
At 2016-05-23 00:25:36, "Suchit" <such.engr at gmail.com> wrote:
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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