Thank you. I compiled the xspectra.x and pw.x executables with the same compiler on the same machine. The program ran for few seconds and the initial error message :"cannot open /home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/charge-density.dat file" did not appear anymore. However, the program stopped abruptly. I write below, respectively, the output and the accompanying error messages.<br>
<br>Please note that the Xspectra examples in the code ran perfectly well on the machine.<br><br>Thanks for your attention<br><br>Abdulrafiu Tunde Raji<br>ICTP, Trieste.<br>Italy.<br><br> <br>============<br><br> Program XSPECTRA v.4.2.1 starts on 22Jul2011 at 11:48:23 <br>
<br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please acknowledge<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br> Parallel version (MPI), running on 8 processors<br> R & G space division: proc/pool = 8<br> bef<br><br> Planes per process (thick) : nr3 = 80 npp = 10 ncplane = 5625<br> Planes per process (smooth): nr3s= 60 npps= 8 ncplanes= 2916<br>
<br> Proc/ planes cols G planes cols G columns G<br> Pool (dense grid) (smooth grid) (wavefct grid)<br> 1 10 447 23677 8 238 9232 73 1579<br> 2 10 446 23674 8 238 9228 73 1579<br>
3 10 446 23674 8 238 9222 73 1579<br> 4 10 446 23674 8 238 9216 73 1579<br> 5 10 446 23674 7 238 9210 73 1579<br> 6 10 446 23674 7 238 9200 73 1579<br>
7 10 446 23674 7 238 9202 73 1579<br> 8 10 448 23676 7 237 9199 72 1574<br> tot 80 3571 189397 60 1903 73709 583 12627<br><br> af<br>
k-points : nkstot= 27<br> -------------- Crystal Structure ------------ <br> celldm(1:6)<br> 18.57259936 0.00000000 1.10010000<br> 0.00000000 0.00000000 0.00000000<br> direct lattice vectors<br>
1.00000000 -0.50000000 0.00000000<br> 0.00000000 0.86602540 0.00000000<br> 0.00000000 0.00000000 1.10010000<br> reciprocal lattice vectors<br> 1.00000000 0.00000000 0.00000000<br> 0.57735027 1.15470054 -0.00000000<br>
-0.00000000 0.00000000 0.90900827<br> nks= 27 nkstot= 27<br> ----k-point list [units 2*pi/celldm(1)], weight---------<br> 1 0.00000000 0.00000000 0.00000000 0.07407407<br> 2 0.00000000 0.00000000 0.30300276 0.07407407<br>
3 0.00000000 0.00000000 0.60600551 0.07407407<br> 4 0.00000000 0.38490018 0.00000000 0.07407407<br> 5 0.00000000 0.38490018 0.30300276 0.07407407<br> 6 0.00000000 0.38490018 0.60600551 0.07407407<br>
7 0.00000000 0.76980036 0.00000000 0.07407407<br> 8 0.00000000 0.76980036 0.30300276 0.07407407<br> 9 0.00000000 0.76980036 0.60600551 0.07407407<br> 10 0.33333333 0.19245009 0.00000000 0.07407407<br>
11 0.33333333 0.19245009 0.30300276 0.07407407<br> 12 0.33333333 0.19245009 0.60600551 0.07407407<br> 13 0.33333333 0.57735027 0.00000000 0.07407407<br> 14 0.33333333 0.57735027 0.30300276 0.07407407<br>
15 0.33333333 0.57735027 0.60600551 0.07407407<br> 16 0.33333333 0.96225045 0.00000000 0.07407407<br> 17 0.33333333 0.96225045 0.30300276 0.07407407<br> 18 0.33333333 0.96225045 0.60600551 0.07407407<br>
19 0.66666667 0.38490018 0.00000000 0.07407407<br> 20 0.66666667 0.38490018 0.30300276 0.07407407<br> 21 0.66666667 0.38490018 0.60600551 0.07407407<br> 22 0.66666667 0.76980036 0.00000000 0.07407407<br>
23 0.66666667 0.76980036 0.30300276 0.07407407<br> 24 0.66666667 0.76980036 0.60600551 0.07407407<br> 25 0.66666667 1.15470054 0.00000000 0.07407407<br> 26 0.66666667 1.15470054 0.30300276 0.07407407<br>
27 0.66666667 1.15470054 0.60600551 0.07407407<br> -------------------------------------------------<br> --- Polarisation and k vector [cartesian coordinates]----<br>xepsilon(:)= 0.50000000 0.86602540 0.00000000<br>
xkvec(:)= 1.00000000 0.00000000 0.00000000<br> xmesh= 899<br>====================================<br><br>[node26:10484] *** Process received signal ***<br>[node26:10485] *** Process received signal ***<br>[node26:10485] Signal: Segmentation fault (11)<br>
[node26:10485] Signal code: Address not mapped (1)<br>[node26:10485] Failing at address: 0x111d00<br>[node26:10482] *** Process received signal ***<br>[node26:10482] Signal: Segmentation fault (11)<br>[node26:10482] Signal code: Address not mapped (1)<br>
[node26:10482] Failing at address: 0x111d00<br>[node26:10484] Signal: Segmentation fault (11)<br>[node26:10484] Signal code: Address not mapped (1)<br>[node26:10484] Failing at address: 0x111d00<br>[node26:10481] *** Process received signal ***<br>
[node26:10481] Signal: Segmentation fault (11)<br>[node26:10481] Signal code: Address not mapped (1)<br>[node26:10481] Failing at address: 0x111d00<br>[node26:10485] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>[node26:10485] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>
[node26:10485] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>[node26:10485] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>[node26:10485] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>
[node26:10485] *** End of error message ***<br>[node26:10482] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>[node26:10482] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>[node26:10482] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>
[node26:10482] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>[node26:10482] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>[node26:10482] *** End of error message ***<br>[node26:10484] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>
[node26:10484] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>[node26:10484] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>[node26:10484] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>
[node26:10484] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>[node26:10484] *** End of error message ***<br>[node26:10487] *** Process received signal ***<br>[node26:10487] Signal: Segmentation fault (11)<br>
[node26:10487] Signal code: Address not mapped (1)<br>[node26:10487] Failing at address: 0x111d00<br>[node26:10487] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>[node26:10487] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>
[node26:10487] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>[node26:10487] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>[node26:10487] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>
[node26:10487] *** End of error message ***<br>[node26:10481] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>[node26:10481] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>[node26:10481] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>
[node26:10481] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>[node26:10481] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>[node26:10481] *** End of error message ***<br>[node26:10480] *** Process received signal ***<br>
[node26:10480] Signal: Segmentation fault (11)<br>[node26:10480] Signal code: Address not mapped (1)<br>[node26:10480] Failing at address: 0x111d00<br>[node26:10483] *** Process received signal ***<br>[node26:10483] Signal: Segmentation fault (11)<br>
[node26:10483] Signal code: Address not mapped (1)<br>[node26:10483] Failing at address: 0x111d00<br>[node26:10486] *** Process received signal ***<br>[node26:10486] Signal: Segmentation fault (11)<br>[node26:10486] Signal code: Address not mapped (1)<br>
[node26:10486] Failing at address: 0x111d00<br>[node26:10480] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>[node26:10480] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>[node26:10480] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>
[node26:10480] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>[node26:10480] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>[node26:10480] *** End of error message ***<br>[node26:10483] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>
[node26:10483] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>[node26:10483] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>[node26:10483] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>
[node26:10483] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>[node26:10483] *** End of error message ***<br>[node26:10486] [ 0] /lib64/libpthread.so.0 [0x3c7080eb10]<br>[node26:10486] [ 1] /home/araji/espresso-4.2.1/bin/xspectra.x(MAIN__+0x39e3) [0x444d93]<br>
[node26:10486] [ 2] /home/araji/espresso-4.2.1/bin/xspectra.x(main+0x2a) [0x68967a]<br>[node26:10486] [ 3] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3c7001d994]<br>[node26:10486] [ 4] /home/araji/espresso-4.2.1/bin/xspectra.x [0x42a659]<br>
[node26:10486] *** End of error message ***<br>--------------------------------------------------------------------------<br>mpirun noticed that process rank 2 with PID 10482 on node node26.hpc exited on signal 11 (Segmentation fault).<br>
--------------------------------------------------------------------------<br><br><br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
3. Re: Pw_forum Digest, Vol 49, Issue 53 (Paolo Giannozzi)<br>
<br>
Message: 3<br>
Date: Wed, 20 Jul 2011 21:15:56 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 49, Issue 53<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:7F4B01A5-0DC1-457A-9A67-A8A2F9D19D8D@democritos.it">7F4B01A5-0DC1-457A-9A67-A8A2F9D19D8D@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Jul 20, 2011, at 18:52 , Abdulrafiu Raji wrote:<br>
<br>
> cannot open /home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/<br>
> charge-density.dat file<br>
<br>
it is not there, or it is corrupted, or empty, or not in the right<br>
format.<br>
Note that it is a binary file that should be written by and read by<br>
executables compiled with the same compiler on th same machine,<br>
as a rule<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
<br>
<br></blockquote><br></div><br>