<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Hi, Suchit,<br><br>Have you solved the allocate_fft() error for your Windows version QE?<br>Actually, I met the similar problem as you. But, it still seems slightly different.<br><ol><li>The series version of QE 5.4.0 had been compiled under MinGW 32-bit with gfortran and cc. It runs well.<br></li><li>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.</li><li>The only warning information was the last rows of mpif.h</li><li>Warning info: <span style="color: rgb(255, 0, 0);"><b>for QE 6.0.0</b></span>: while compiling FFTXlib/stick_base.f90 and FFTXlib/fft_types.f90: at end of mpif.h, SAVE statement at (1) follows blanket SAVE statement. <span style="color: rgb(255, 0, 0);"><b>for QE 5.4.0</b></span>: 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<br></li><li>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.</li><li>32-bit MPICH2-1.4.1p1 was used for all parallel compiling.</li></ol><p>Would you like to share your idea with me for solving the allocate_fft error?</p><p>Thank you very much,</p><p>Best Regards,<br></p><br></div><div style="position:relative;zoom:1">--<br>GAO Zhe, Dr.,
<div>Research Engineer, <br>Gypsum Activity R&D - Asia,</div>
<div>Saint-Gobain Research Shanghai Co., Ltd.,<br></div>
<div>No. 55, Wenjing-road, Minhang-district, Shanghai, China,<br>Tel: +86-21-5475-7251<br></div><div style="clear:both"></div></div><div id="divNeteaseMailCard"></div><br>At 2016-05-23 00:25:36, "Suchit" <such.engr@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div dir="ltr"><div>Dear All,</div><div>I am trying to install and use the parallel version of Quantum Espresso 5.4.0. During the </div><div>"./configure" step, the parallel machine is detected successfully, and "make all" also does not </div><div>return any errors. However, when I run a simple Silicon example, I end up with an allocate_fft error, </div><div>and it appears that the ngm value in the program is incorrect. I also ran configure and make on QE-5.4.0 </div><div>successfully by disabling parallel mode, and found that the same Silicon example works well without any allocate_fft and </div><div>ngm errors. </div><div><br></div><div>Below I provide contents from three files. The "<a href="http://Si.scf.in">Si.scf.in</a>" is the input file to pw.x. The "Si.scf-SerialMode.out" </div><div>is the output of pw.x built by disabling the parallel mode, and SCF converges without errors -- below I have only shown the </div><div>first few lines for brevity. The "Si.scf-ParallelMode.out" is the output of pw.x built by enabling parallel mode (default option).</div><div>The "wrong ngm" error in allocate_fft() can be seen, also all the values in the "G vectors stick info" are zeroed out.</div><div><br></div><div>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.</div><div><br></div><div>With Best Regards,</div><div>--Suchit</div><div><br></div><div>################ <a href="http://Si.scf.in">Si.scf.in</a> starts here ########################</div><div> &CONTROL</div><div> title = 'Silicon' ,</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = './out' ,</div><div><span class="" style="white-space:pre"> </span> pseudo_dir = '/cygdrive/c/Users/sbhattarai/Documents/QuantumEspresso/espresso-5.4.0/pseudo'</div><div> prefix = 'Si' ,</div><div> iprint = 1 ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 2,</div><div> celldm(1) = 10,</div><div> nat = 2,</div><div> ntyp = 1,</div><div><span class="" style="white-space:pre"> </span>nbnd = 10</div><div> ecutwfc = 30 ,</div><div> ecutrho = 120 ,</div><div> /</div><div> &ELECTRONS</div><div> mixing_mode = 'plain' ,</div><div> mixing_beta = 0.7 ,</div><div> diagonalization = 'cg' ,</div><div> /</div><div>ATOMIC_SPECIES</div><div> Si 28.08600 Si.pbe-hgh.UPF </div><div>ATOMIC_POSITIONS alat </div><div> Si 0.000000000 0.000000000 0.000000000 </div><div> Si 0.250000000 0.250000000 0.250000000 </div><div>K_POINTS gamma</div><div><br></div><div>################# End of <a href="http://Si.scf.in">Si.scf.in</a> #############################</div><div><br></div><div><br></div><div><br></div><div><br>############### Start of first few lines of Si.scf-SerialMode.out #################</div><div> Program PWSCF v.5.4.0 starts on 22May2016 at 8:42:27 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Serial version</div><div> Waiting for input...</div><div> Reading input from standard input</div><div><br></div><div> Current dimensions of program PWSCF are:</div><div> Max number of different atomic species (ntypx) = 10</div><div> Max number of k-points (npk) = 40000</div><div> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div><br></div><div> gamma-point specific algorithms are used</div><div><br></div><div> G-vector sticks info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Sum 421 421 109 5577 5577 701</div><div> Tot 211 211 55</div><div><br></div><div> Title: </div><div> Silicon </div><div><br></div><div> bravais-lattice index = 2</div><div> lattice parameter (alat) = 10.0000 a.u.</div><div> unit-cell volume = 250.0000 (a.u.)^3</div><div> number of atoms/cell = 2</div><div> number of atomic types = 1</div><div> number of electrons = 8.00</div><div> number of Kohn-Sham states= 10</div><div> kinetic-energy cutoff = 30.0000 Ry</div><div> charge density cutoff = 120.0000 Ry</div><div> convergence threshold = 1.0E-06</div><div> mixing beta = 0.7000</div><div> number of iterations used = 8 plain mixing</div><div> Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)</div><div><br></div><div> celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000</div><div> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div><br></div><div> crystal axes: (cart. coord. in units of alat)</div><div> a(1) = ( -0.500000 0.000000 0.500000 ) </div><div> a(2) = ( 0.000000 0.500000 0.500000 ) </div><div> a(3) = ( -0.500000 0.500000 0.000000 ) </div><div><br></div><div> reciprocal axes: (cart. coord. in units 2 pi/alat)</div><div> b(1) = ( -1.000000 -1.000000 1.000000 ) </div><div> b(2) = ( 1.000000 1.000000 1.000000 ) </div><div> b(3) = ( -1.000000 1.000000 -1.000000 ) </div><div><br></div><div>############### End of first few lines of Si.scf-SerialMode.out ###################</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>############# Start of first few lines of Si.scf-ParallelMode.out ###################</div><div> Program PWSCF v.5.4.0 (svn rev. 12350) starts on 22May2016 at 9:12:54 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 1 processors</div><div> Waiting for input...</div><div> Reading input from standard input</div><div><br></div><div> Current dimensions of program PWSCF are:</div><div> Max number of different atomic species (ntypx) = 10</div><div> Max number of k-points (npk) = 40000</div><div> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div><br></div><div> gamma-point specific algorithms are used</div><div><br></div><div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div><div> a serial algorithm will be used</div><div><br></div><div><br></div><div> G-vector sticks info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Sum 0 0 0 0 0 0</div><div> Tot 0 0 0</div><div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine allocate_fft (1):</div><div> wrong ngm</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div>--------------------------------------------------------------------------</div><div>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD </div><div>with errorcode 1.</div><div><br></div><div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</div><div>You may or may not see output from other processes, depending on</div><div>exactly when Open MPI kills them.</div><div>--------------------------------------------------------------------------</div><div><br></div><div>############# End of first few lines of Si.scf-ParallelMode.out ####################</div></div>
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