<div dir="ltr"><div>The pp.x code first reads the needed quantities; then computes the desired quantity; writes it (formatted) into an intermediate file; re-reads the intermediate file, computes and writes to file the plottable quantity as requested.. This allows to plot sums and differences of various quantities.<br><br> The intermediate file contains the complete grid and can become quite large for large calculations, exceedingly large for monster calculations like yours. You should modify the code so that ot doesn't write and read the intermediate file. It shouldn't be difficult.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Mar 11, 2016 at 6:57 PM, Sun Tao <span dir="ltr"><<a href="mailto:taosun.victor@gmail.com" target="_blank">taosun.victor@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All:<div><br></div><div>I think the problem is that my intermediate file is too large. I have a question here. My simulations domain is large (270Bohr * 80Bohr * 40Bohr or so). First I defined the output format to be 3, namely user defined 3D region for Xcrysden output. Then I defined e1, e2, e3, x0, nx, ny, and nz. The program is supposed to write the ldos at the points:</div><div><br></div><div>rho(i,j,k) = rho( x0 + e1 * (i-1)/nx + e2 * (j-1)/ny + e3 * (k-1)/nz ), i = 1, nx ; j = 1, ny ; k = 1, nz<br></div><div><br></div><div>However it turns out that the program still output the whole domain, which makes the intermediate file very large.</div><div><br></div><div>I will greatly appreciate your help. Thanks !</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Tao</div></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 9, 2016 at 11:24 PM, Sun Tao <span dir="ltr"><<a href="mailto:taosun.victor@gmail.com" target="_blank">taosun.victor@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All:<div><br></div><div>I meet with one problem when I was calculating ldos. The intermediate output file was generated, while the final formatted file for visualization is not generated. I got the following error:</div><div><br></div><div><div>At line 84 of file plot_io.f90 (unit = 4, file = 'ldos3.5A-4.5A-3D-6.5')</div><div>Fortran runtime error: End of file</div><div><br></div><div>The input for my ldos calculation is as the following:</div><div><br></div><div><div> &inputpp</div><div> prefix = 'GNR_6monomer'</div><div> outdir='./',</div><div> filplot = 'ldos3.5A-4.5A-3D-6.5'</div><div> plot_num= 10</div><div> emin = -6.5</div><div> emax = -6.4</div><div> /</div><div> &plot</div><div> nfile=1</div><div> filepp(1)='ldos3.5A-4.5A-3D-6.5'</div><div> weight(1)=1.0</div><div> iflag=3</div><div> output_format=3</div><div> fileout='ldos3.5A-4.5A-3D-6.5.XSF'</div><div> e1(1)=0.85, e1(2)=0.0, e1(3)=0.0</div><div> e2(1)=0.0, e2(2)=0.21, e2(3)=0.0</div><div> e3(1)=0.0, e3(2)=0.0, e3(3)=0.007</div><div> x0(1)=0.0, x0(2)=0.00, x0(3)=0.058948255</div><div> nx=100, ny=100, nz=10</div><div> /</div></div><div><br></div><div>The file "ldos3.5A-4.5A-3D-6.5" was generated. but when the pp.x program read in "ldos3.5A-4.5A-3D-6.5" and tried to generate "ldos3.5A-4.5A-3D-6.5.XSF", the error happens. Is my mediated file too large? I have 38880662 lines of data in "ldos3.5A-4.5A-3D-6.5".</div><div><br></div><div>Thanks very much for your help ~</div><span><font color="#888888"><div><br></div><div>Tao</div><div><div><br></div>-- <br><div><div dir="ltr"><div><div><div><font size="2"><span style="font-family:'times new roman',serif">Tao Sun (Victor)<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">Graduate student<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">Department of Mechanical Science and Engineering<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">University of Illinois at Urbana-Champaign (UIUC)</span></font><br></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><div><div><font size="2"><span style="font-family:times new roman,serif">Tao Sun (Victor)<br></span></font></div><font size="2"><span style="font-family:times new roman,serif">Graduate student<br></span></font></div><font size="2"><span style="font-family:times new roman,serif">Department of Mechanical Science and Engineering<br></span></font></div><font size="2"><span style="font-family:times new roman,serif">University of Illinois at Urbana-Champaign (UIUC)</span></font><br></div></div>
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