<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear QE users and developers,<br><br>The problem has been solved, so I just reply my own mail.<br>In QE version 5.4.0, it was found the error information from <span style="color: rgb(0, 0, 255);"><i>PW/src/allocate_fft.f90</i></span>, but the real issue was raised from the subroutine <span style="color: rgb(0, 0, 255);"><i>sticks_maps</i></span> defined in <span style="color: rgb(0, 0, 255);"><i>FFTXLib/stick_base.f90</i></span>.<br>Just before the end of sticks_maps subroutine, the function <span style="color: rgb(0, 0, 255);"><i>MPI_ALLREDUCE</i></span> is used. However, the first parameter<span style="color: rgb(0, 0, 255);"><i> MPI_IN_PLACE </i></span>could not work with certain cases of MPICH2. Thus, the members of three integer arrays, <span style="color: rgb(0, 0, 255);"><i>st</i></span>, <span style="color: rgb(0, 0, 255);"><i>stw</i></span> and <span style="color: rgb(0, 0, 255);"><i>sts</i></span>, become all zero.<br>So far, I just added three internal "shadows" integer arrays, <span style="color: rgb(0, 0, 255);"><i>_st_</i></span>, <span style="color: rgb(0, 0, 255);"><i>_stw_</i></span> and <span style="color: rgb(0, 0, 255);"><i>_sts_</i></span>. They copied all the members of <span style="color: rgb(0, 0, 255);"><i>st</i></span>, <span style="color: rgb(0, 0, 255);"><i>stw </i></span>and <span style="color: rgb(0, 0, 255);"><i>sts </i></span>before calling <span style="color: rgb(0, 0, 255);"><i>MPI_ALLREDUCE</i></span>. Thereafter, <span style="color: rgb(0, 0, 255);"><i>MPI_IN_PLACE</i></span> are replaced by the "shadows".<br>After recompiling the code under MinGW with GNU compiler, the source code package of QE 5.4.0 was compiled to Windows 32-bit parallel executable files. Several computations has been done under Windows, it proved that the modified code is able to provide similar speed and the same results as running under Unix/Linux.<br>Please do not hesitate to let me know if one wants to test the Windows - parallel version QE 5.4.0.<br>Best Regards,<br><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><div><br><br><br></div>At 2016-10-16 11:01:46, "GAO Zhe" <flux_ray12@163.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear QE users and developers,</div><div><br></div><div>I am trying to compile QE 5.4.0 under MinGW-32 with MPICH2.</div><div>However, pw.x met error while allocating FFT as following:</div><div><span style="color: rgb(255, 0, 0);"><i> G-vector sticks info</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> --------------------</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> sticks: dense smooth PW G-vecs: dense smooth PW</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> Sum 0 0 0 0 0 0</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> Error in routine allocate_fft (1):</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> wrong ngm</i></span></div><div><span style="color: rgb(255, 0, 0);"><i> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</i></span></div><div> </div><div>During compiling, the only warning information was occurred for zhpev_drv.f90 in LAXlib as:</div><div><br></div><div><div><span style="color: rgb(0, 0, 255);"><i>gfortran -O3 -static -x f95-cpp-input -D__WIN32 -D__FFTW3 -D__GFORTRAN -D__STD_F95 -D__MPI -D__PARA -I../include -I/$(MPICH_TOP)/include -I/local/include -I../ELPA/src -c zhpev_drv.f90</i></span></div><div><span style="color: rgb(0, 0, 255);"><i>mpif.h:511.11:</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> Included at zhpev_drv.f90:14:</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> SAVE /MPIFCMB1/, /MPIFCMB2/</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> 1</i></span></div><div><span style="color: rgb(0, 0, 255);"><i>Warning: SAVE statement at (1) follows blanket SAVE statement</i></span></div><div><span style="color: rgb(0, 0, 255);"><i>mpif.h:512.11:</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> Included at zhpev_drv.f90:14:</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> SAVE /MPIFCMB3/, /MPIFCMB4/, /MPIFCMB5/, /MPIFCMB6/</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> 1</i></span></div><div><span style="color: rgb(0, 0, 255);"><i>Warning: SAVE statement at (1) follows blanket SAVE statement</i></span></div><div><span style="color: rgb(0, 0, 255);"><i>mpif.h:513.11:</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> Included at zhpev_drv.f90:14:</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> SAVE /MPIFCMB7/, /MPIFCMB8/</i></span></div><div><span style="color: rgb(0, 0, 255);"><i> 1</i></span></div><div><span style="color: rgb(0, 0, 255);"><i>Warning: SAVE statement at (1) follows blanket SAVE statement</i></span></div></div><div><br></div><div>So far, I have no idea why the strange error took place. Would you like to share some comments with me how to avoiding the error?</div><div>Many thanks.</div><div>Best Regards,</div><div><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><br><br><span title="neteasefooter"><p> </p></span></blockquote></div><br><br><span title="neteasefooter"><p> </p></span>