<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">
Dear users,
<div><br>
</div>
<div>I am trying to run a ESM-RISM calculation on a cray machine, increasing the k-point parallelisation above -nk 2 provoke (QE 7.2):</div>
<div><br>
</div>
<div>
<div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div>
<div><br>
</div>
<div>Backtrace for this error:</div>
<div>#0 0x14b1e686fd4f in ???</div>
<div>#1 0xa6ef90 in potential_3drism_</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/Modules/potential_3drism.f90:208</div>
<div>#2 0x95c3d3 in __rism3d_facade_MOD_rism3d_run</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/Modules/rism3d_facade.f90:430</div>
<div>#3 0x50f3be in __rism_module_MOD_rism_calc3d</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/PW/src/rism_module.f90:438</div>
<div>#4 0x4dbdb6 in potinit_</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/PW/src/potinit.f90:268</div>
<div>#5 0x46ca00 in init_run_</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/PW/src/init_run.f90:180</div>
<div>#6 0x510624 in run_pwscf_</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/PW/src/run_pwscf.f90:158</div>
<div>#7 0x4092b9 in pwscf</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/PW/src/pwscf.f90:85</div>
<div>#8 0x4090fc in main</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>at /path/to/qe-7.2/PW/src/pwscf.f90:40</div>
<div>srun: error: nid001619: task 7: Segmentation fault</div>
<div>srun: launch/slurm: _step_signal: Terminating StepId=3758158.0</div>
</div>
<div><br>
</div>
<div>The input file:</div>
<div><br>
</div>
<div>
<div>&CONTROL</div>
<div> calculation = 'relax'</div>
<div> restart_mode = 'from_scratch'</div>
<div> nstep = 999</div>
<div> tstress = .false.</div>
<div> tprnfor = .true.</div>
<div> outdir = 'pw.dir'</div>
<div> prefix = ‘pw'</div>
<div> etot_conv_thr = 1e-06</div>
<div> forc_conv_thr = 0.001</div>
<div> trism = .true.</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav = 4</div>
<div> a = 8.39388011</div>
<div> c = 50</div>
<div> tot_charge = -0.38084281</div>
<div> ecutwfc = 60</div>
<div> ecutrho = 480</div>
<div> occupations = 'smearing'</div>
<div> degauss = 0.02</div>
<div> smearing = 'cold'</div>
<div> nspin = 2</div>
<div> input_dft = 'rpbe'</div>
<div> assume_isolated = 'esm'</div>
<div> esm_bc = 'bc1'</div>
<div> vdw_corr = 'dft-d3'</div>
<div> starting_magnetization(1) = 0.0</div>
<div> starting_magnetization(2) = 0.33</div>
<div> ntyp = 2</div>
<div> nat = 46</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 999</div>
<div> conv_thr = 1e-10</div>
<div> mixing_mode = 'plain'</div>
<div> mixing_beta = 0.1</div>
<div> diagonalization = 'david'</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics = 'bfgs'</div>
<div> upscale = 50</div>
<div>/</div>
<div>&CELL</div>
<div>/</div>
<div>&RISM</div>
<div> nsolv = 3</div>
<div> closure = 'kh'</div>
<div> tempv = 298.15</div>
<div> ecutsolv = 240.0</div>
<div> solute_lj(1) = 'none'</div>
<div> solute_lj(2) = 'none'</div>
<div> solute_lj(3) = 'none'</div>
<div> solute_epsilon(1) = 1.66</div>
<div> solute_epsilon(2) = 0.16</div>
<div> solute_epsilon(3) = 0.046</div>
<div> solute_sigma(1) = 2.65</div>
<div> solute_sigma(2) = 3.12</div>
<div> solute_sigma(3) = 1.0</div>
<div> starting1d = 'zero'</div>
<div> starting3d = 'zero'</div>
<div> rism1d_maxstep = 100000</div>
<div> rism3d_maxstep = 10000</div>
<div> rism1d_conv_thr = 1e-08</div>
<div> rism3d_conv_thr = 1e-06</div>
<div> mdiis1d_size = 20</div>
<div> mdiis3d_size = 20</div>
<div> mdiis1d_step = 0.1</div>
<div> mdiis3d_step = 1.0</div>
<div> rism3d_conv_level = 0.5</div>
<div> laue_expand_right = 75.58904499</div>
<div> laue_starting_right = -13.21126534</div>
<div> rism1d_nproc = 128</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>Pt 195.084 Pt_ONCV_PBE-1.2.upf</div>
<div>O 15.999 O_ONCV_PBE-1.2.upf</div>
<div><br>
</div>
<div>K_POINTS automatic</div>
<div>4 4 1 0 0 0</div>
</div>
<div><br>
</div>
<div>Any advice? Thank you for your time</div>
<div><br>
</div>
<div>
<div>
<div>-----------------------------------------<br>
Tom Demeyere MSc<br>
PhD student<br>
Skylaris Research Group<br>
School of Chemistry, University of Southampton<br>
</div>
</div>
<br>
</div>
</body>
</html>