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<p>Dear <span>Weijie Zhou</span>,</p>
<p><br>
</p>
<p>Could you provide the input and output files of the pw.x and turbo_davidson.x calculations (via Google Drive)?</p>
<p><br>
</p>
<p>From the crash data you can see where is the problem:</p>
<p>> <span>turbo_davidson.x 0000000000443D45 lr_dav_routines_m 475 lr_dav_routines.f90</span></p>
<p><br>
</p>
<p>On line 475 in the routine <span>lr_dav_routines.f90</span> you have (in QE6.7):</p>
<p><span>if(.not. poor_of_ram2) C_vec_b(:,:,:,ibr)=vecwork(:,:,:)</span></p>
<p><span><br>
</span></p>
<p>I am not sure, but maybe there is not enough RAM? It would be important to check the input and output files in order to understand more, as I wrote above.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Ʈ <508682179@qq.com><br>
<b>Sent:</b> Wednesday, March 31, 2021 10:02:58 AM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] Error occures when run turbo_davidson.x</font>
<div> </div>
</div>
<div>
<div>Dear QE users,</div>
<div><br>
</div>
<div>I am trying to run turbo_davidson.x for my charged system (tot_charge = -4) with parallel calculation (16 cores). The input for turbo_davidson.x presented as below:</div>
<div><br>
</div>
<div><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 1.5; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">---------------------------------------------</span><b></b></div>
<div>&lr_input<br>
prefix='Mo_O',<br>
outdir='../../../tmp_Mo8O26_davidson'<br>
restart= .false.<br>
/<br>
&lr_dav<br>
if_dft_spectrum= .false.<br>
num_eign = 120,<br>
num_init = 240,<br>
num_basis_max = 80,<br>
residue_conv_thr = 1.0D-4,<br>
start = 0.0,<br>
finish = 6,<br>
step = 2.0D-4,<br>
broadening = 0.005,<br>
reference = 0.5,<br>
p_nbnd_occ = 16,<br>
p_nbnd_virt = 24,<br>
poor_of_ram = .false.<br>
poor_of_ram2 = .false.<br>
/</div>
<div>---------------------------------------------</div>
<div><br>
</div>
<div>But the program stops and gets error as:</div>
<div><br>
</div>
<div><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 1.5; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">---------------------------------------------</span><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br>
</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source
<br>
turbo_davidson.x 0000000000CE9C21 Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000CE7D5B Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000C7F244 Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000C7F056 Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000C01EA9 Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000C06AB6 Unknown Unknown Unknown<br>
libpthread-2.17.s 00002AE9446AE5E0 Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000CF50F0 Unknown Unknown Unknown<br>
turbo_davidson.x 0000000000443D45 lr_dav_routines_m 475 lr_dav_routines.f90<br>
turbo_davidson.x 000000000040D232 MAIN__ 99 lr_dav_main.f90<br>
turbo_davidson.x 000000000040CE1E Unknown Unknown Unknown<br>
libc-2.17.so 00002AE9448DCC05 __libc_start_main Unknown Unknown<br>
turbo_davidson.x 000000000040CD29 Unknown Unknown Unknown</div>
<div><br>
</div>
<div><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 1.5; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">---------------------------------------------</span></div>
<div><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 1.5; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;"></span><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br>
</div>
<div>It will be very appreciated if you can solve my problem. Thanks.</div>
<div><br>
</div>
<div>Best wishes</div>
<div>Weijie Zhou</div>
<div><br>
</div>
<div><br>
</div>
<div><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 1.5; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">---------------------------------------------</span></div>
<div>PhD student<br>
</div>
<div>University of Leeds</div>
<div>UK</div>
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