Thanks Paolo, you are absolutely right!...I was running the XANES script with mpirun. However, I tried to run the script again, serially, by doing the following: I copied the QE version 4.2.1 to my home directory on a HPC, and compiled Xspectra code using: 'make xspectra'. The resulting 'xspectra.x' was then copied into my home directory: 'home/araji/xspectra.x' and the job was submitted using the script below. However, the code stopped again, just after starting with the error message (please find below). The shell script for submitting the job) is also appended. I repeat once again that I used the same version of the code for both the 'scf' and 'xanes'<br>
calculations.<br><br>Thank you very much.<br><br>.......................<br>A. T. Raji<br>ICTP,<br>Trieste. Italy.<br>===========<br><br>Program XSPECTRA v.4.2.1 starts on 20Jul2011 at 18:39:37 <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>
bef<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_rho_xml : error # 1<br> cannot open /home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/charge-density.dat file for reading<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>===================================<br>#PBS -N <a href="http://SiO2.XAS_pln_kpt_2.in">SiO2.XAS_pln_kpt_2.in</a><br>### Number and which of nodes as well as number of CPUs per node:<br>
#####PBS -l nodes=1:ppn=8<br><br>### resource limits: amount of memory and CPU time ([[h:]m:]s).<br>### Queue name (default, ib, ...)<br>#PBS -q serial <br><br>#############<br>### This job's working directory<br>echo "Working directory is $PBS_O_WORKDIR"<br>
cd /home/araji/XAS_SiO2<br>echo Running on host `hostname`<br>echo Time is `date`<br>echo Directory is `pwd`<br>## Run your executable<br>######. /etc/profile.d/modules.sh<br>######## module load espresso/4.2.1/openmpi/1.4.3/gnu<br>
<br>#######module load openmpi/1.4.3/gnu/4.4.0<br><br>/home/araji/xspectra.x < <a href="http://SiO2.XAS_pln_kpt_2.in">SiO2.XAS_pln_kpt_2.in</a> > SiO2.XAS_pln_kpt_2.out<br>=============================================<br>
<br>&control<br> calculation='scf',<br> restart_mode='from_scratch',<br> pseudo_dir = '/home/araji/pseudo/',<br> outdir = '/home/araji/XAS_SiO2_scr.1/',<br> prefix ='qtz_ar1SCF_kp2',<br>
verbosity = 'high',<br> wf_collect = .true.,<br> ----<br>....<br>.<br>.<br>.<br>K_POINTS (automatic) <br>2 2 2 0 0 0<br><br>=====================<br> &input_xspectra<br> calculation='xanes_dipole'<br>
prefix='qtz_ar1SCF_kp2',<br> outdir='/home/araji/XAS_SiO2_scr.1/',<br> xonly_plot=.false.,<br> xniter=2000,<br> xcheck_conv=50,<br> xepsilon(1)=1.0,<br> xepsilon(2)=1.0,<br> xepsilon(3)=0.0,<br>
xiabs=1,<br> x_save_file='SiO2.XAS.pln.sav',<br> xread_wf=.false.,<br> ef_r=0.402521132,<br> xerror=0.001,<br> wf_collect=.true.,<br><br> .....<br>............<br>.<br>.<br>.<br>.<br>&cut_occ<br>
cut_desmooth=0.1,<br> &end<br>3 3 3 0 0 0<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;"> </blockquote>
<div>===============<br> </div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">. Re: Problem with XSPECTRA: file can't open (Paolo Giannozzi)<br>
<br>
Message: 1<br>
Date: Tue, 19 Jul 2011 19:08:32 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Problem with XSPECTRA: file can't open<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:DA9BA2F3-B831-4DF7-A104-A3EA0B79356F@democritos.it">DA9BA2F3-B831-4DF7-A104-A3EA0B79356F@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
Let me guess: you are running in parallel (with mpirun or<br>
mpiexec) an executable compiled for serial execution<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>
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</blockquote></div><br>