<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Kajal,<div><br></div><div>if you have a reasonable amount of memory on your workstation (my guess is that you need at least 8 GByte or RAM) and you are using GFORTRAN you might want to try to add manually the flag "-mcmodel-large" to FFLAGS and LDFLAGS. I am not sure it is going to make a difference but it is a easy test to do.</div><div><br></div><div>F</div><div><br><div><div>On Jul 4, 2013, at 1:04 PM, Kajal Jindal <<a href="mailto:kajalmh18@gmail.com">kajalmh18@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div><div><div>Hi,<br></div><div><br></div>I am working on Quantum espresso -5.0 installed on linux ubuntu 12.04.<br></div>However, on running the program for scf calculation, I am getting the following error on the terminal.<br>
<br>"Operating system error: Cannot allocate memory<br>Allocation would exceed memory limit".<br><br></div>Please suggest me a possible way to troubleshoot.<br><div><br>input file is given by:<br>&control
<br> calculation='scf',
<br> restart_mode='from_scratch',
<br> prefix='ZnO',
<br> pseudo_dir = '/home/emdl/pseudo/',
<br> outdir='/home/emdl/kajal/test/temp'
<br>
<br> /
<br> &system
<br> ibrav = 4, nat= 108, ntyp= 2,celldm(1) = 18.4206315,
<br> celldm(3) = 1.60203369 ,ecutwfc = 25.0,ecutrho=300, occupations ='smearing',smearing='m-v',degauss=0.02,
<br> starting_magnetization(1)=0.5,nspin=2,
<br> <br> <br> /
<br> &electrons
<br> mixing_beta = 0.1
<br> mixing_mode = 'local-TF'
<br> mixing_ndim = 4
<br> conv_thr = 1.0e-5
<br> diagonalization = 'david'
<br>
<br> /
<br> <br>ATOMIC_SPECIES
<br> Zn 65.39 Zn.pbe-van.UPF
<br> O 15.9994 O.pbe-rrkjus.UPF
<br>
<br>ATOMIC_POSITIONS {crystal}
<br>O 0.88888889 0.11111111 0.96086667
<br>O 0.88888889 0.11111111 0.62753333
<br>O 0.88888889 0.11111111 0.29420000
<br>O 0.77777778 0.22222222 0.12753333
<br>O 0.77777778 0.22222222 0.46086667
<br>O 0.77777778 0.22222222 0.79420000
<br>O 0.88888889 0.44444444 0.96086667
<br>O 0.88888889 0.44444444 0.62753333
<br>O 0.88888889 0.44444444 0.29420000
<br>O 0.77777778 0.55555556 0.12753333
<br>O 0.77777778 0.55555556 0.46086667
<br>O 0.77777778 0.55555556 0.79420000
<br>O 0.88888889 0.77777778 0.96086667
<br>O 0.88888889 0.77777778 0.62753333
<br>O 0.88888889 0.77777778 0.29420000
<br>O 0.77777778 0.88888889 0.12753333
<br>O 0.77777778 0.88888889 0.46086667
<br>O 0.77777778 0.88888889 0.79420000
<br>O 0.55555556 0.77777778 0.29420000
<br>O 0.55555556 0.77777778 0.62753333
<br>O 0.55555556 0.77777778 0.96086667
<br>O 0.44444444 0.88888889 0.79420000
<br>O 0.44444444 0.88888889 0.46086667
<br>O 0.44444444 0.88888889 0.12753333
<br>O 0.22222222 0.77777778 0.29420000
<br>O 0.22222222 0.77777778 0.62753333
<br>O 0.22222222 0.77777778 0.96086667
<br>O 0.11111111 0.88888889 0.79420000
<br>O 0.11111111 0.88888889 0.46086667
<br>O 0.11111111 0.88888889 0.12753333
<br>O 0.11111111 0.55555556 0.12753333
<br>O 0.11111111 0.55555556 0.46086667
<br>O 0.11111111 0.55555556 0.79420000
<br>O 0.22222222 0.44444444 0.96086667
<br>O 0.22222222 0.44444444 0.62753333
<br>O 0.22222222 0.44444444 0.29420000
<br>O 0.11111111 0.22222222 0.12753333
<br>O 0.11111111 0.22222222 0.46086667
<br>O 0.11111111 0.22222222 0.79420000
<br>O 0.22222222 0.11111111 0.96086667
<br>O 0.22222222 0.11111111 0.62753333
<br>O 0.22222222 0.11111111 0.29420000
<br>O 0.44444444 0.22222222 0.12753333
<br>O 0.44444444 0.22222222 0.46086667
<br>O 0.44444444 0.22222222 0.79420000
<br>O 0.55555556 0.11111111 0.96086667
<br>O 0.55555556 0.11111111 0.62753333
<br>O 0.55555556 0.11111111 0.29420000
<br>O 0.55555556 0.44444444 0.96086667
<br>O 0.55555556 0.44444444 0.62753333
<br>O 0.55555556 0.44444444 0.29420000
<br>O 0.44444444 0.55555556 0.79420000
<br>O 0.44444444 0.55555556 0.46086667
<br>O 0.44444444 0.55555556 0.12753333
<br>Zn 0.44444444 0.55555556 0.33333333
<br>Zn 0.44444444 0.55555556 0.00000000
<br>Zn 0.44444444 0.55555556 0.66666667
<br>Zn 0.55555556 0.44444444 0.83333333
<br>Zn 0.55555556 0.44444444 0.50000000
<br>Zn 0.55555556 0.44444444 0.16666667
<br>Zn 0.88888889 0.11111111 0.16666667
<br>Zn 0.88888889 0.11111111 0.50000000
<br>Zn 0.88888889 0.11111111 0.83333333
<br>Zn 0.77777778 0.22222222 0.66666667
<br>Zn 0.77777778 0.22222222 0.33333333
<br>Zn 0.77777778 0.22222222 0.00000000
<br>Zn 0.88888889 0.44444444 0.83333333
<br>Zn 0.88888889 0.44444444 0.50000000
<br>Zn 0.88888889 0.44444444 0.16666667
<br>Zn 0.77777778 0.55555556 0.66666667
<br>Zn 0.77777778 0.55555556 0.33333333
<br>Zn 0.77777778 0.55555556 0.00000000
<br>Zn 0.88888889 0.77777778 0.16666667
<br>Zn 0.88888889 0.77777778 0.50000000
<br>Zn 0.88888889 0.77777778 0.83333333
<br>Zn 0.77777778 0.88888889 0.66666667
<br>Zn 0.77777778 0.88888889 0.33333333
<br>Zn 0.77777778 0.88888889 0.00000000
<br>Zn 0.55555556 0.77777778 0.83333333
<br>Zn 0.55555556 0.77777778 0.50000000
<br>Zn 0.55555556 0.77777778 0.16666667
<br>Zn 0.44444444 0.88888889 0.33333333
<br>Zn 0.44444444 0.88888889 0.66666667
<br>Zn 0.44444444 0.88888889 0.00000000
<br>Zn 0.22222222 0.77777778 0.83333333
<br>Zn 0.22222222 0.77777778 0.50000000
<br>Zn 0.22222222 0.77777778 0.16666667
<br>Zn 0.11111111 0.88888889 0.33333333
<br>Zn 0.11111111 0.88888889 0.66666667
<br>Zn 0.11111111 0.88888889 0.00000000
<br>Zn 0.11111111 0.55555556 0.66666667
<br>Zn 0.11111111 0.55555556 0.33333333
<br>Zn 0.11111111 0.55555556 0.00000000
<br>Zn 0.22222222 0.44444444 0.16666667
<br>Zn 0.22222222 0.44444444 0.50000000
<br>Zn 0.22222222 0.44444444 0.83333333
<br>Zn 0.11111111 0.22222222 0.66666667
<br>Zn 0.11111111 0.22222222 0.33333333
<br>Zn 0.11111111 0.22222222 0.00000000
<br>Zn 0.22222222 0.11111111 0.83333333
<br>Zn 0.22222222 0.11111111 0.50000000
<br>Zn 0.22222222 0.11111111 0.16666667
<br>Zn 0.44444444 0.22222222 0.66666667
<br>Zn 0.44444444 0.22222222 0.33333333
<br>Zn 0.44444444 0.22222222 0.00000000
<br>Zn 0.55555556 0.11111111 0.16666667
<br>Zn 0.55555556 0.11111111 0.50000000
<br>Zn 0.55555556 0.11111111 0.83333333
<br> <br>K_POINTS {automatic}
<br> 3 3 2 0 0 0
<br><br></div><div>Thanks and Regards,<br></div><div>Kajal<br></div><div>University of Delhi,<br></div><div>India<br></div><div><br></div></div>
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-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><a href="http://www.linkedin.com/in/filippospiga" style="font-family: Arial; ">http://www.linkedin.com/in/filippospiga</a> ~ skype: filippo.spiga<br><br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></div></div></div></div>
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