<div dir="ltr"><div><div><div><div><div><div>Dear all,<br></div>I am trying to do a 'relax' calculation, but it stops after the first step:<br>=====================================================<br><br>     Program PWSCF v.5.2.0 starts on 14Jan2016 at 11:46:45<br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<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/quote">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI), running on    16 processors<br>     R & G space division:  proc/nbgrp/npool/nimage =      16<br>     Waiting for input...<br>     Reading input from standard input<br><br>     Current dimensions of program PWSCF are:<br>     Max number of different atomic species (ntypx) = 10<br>     Max number of k-points (npk) =  40000<br>     Max angular momentum in pseudopotentials (lmaxx) =  3<br><br>     IMPORTANT: XC functional enforced from input :<br>     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)<br>     EXX-fraction              =        0.25<br>     Any further DFT definition will be discarded<br>     Please, verify this is what you really want<br><br>               file Ni.pz-n-rrkjus_psl.0.1.UPF: wavefunction(s)  3D renormalized<br>               file Ag.pz-dn-rrkjus_psl.0.1.UPF: wavefunction(s)  4D renormalized<br>     Message from routine setup :<br>     BEWARE: nonlinear core correction is not consistent with hybrid XC<br><br>     Subspace diagonalization in iterative solution of the eigenvalue problem:<br>     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)<br><br>     EXX: setup a grid of 576 q-points centered on each k-point<br>     (k+q)-points:<br>   0.0000000   0.0000000   0.0000000      1    1<br>   0.0000000   0.0481125   0.0000000      2    1<br>   0.0000000   0.0962250   0.0000000      3    1<br>...<br>...<br>...<br>...<br><br>     Parallelization info<br>     --------------------<br>     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW<br>     Min         185     103     28                48942    20512    2994<br>     Max         187     104     30                48953    20562    3011<br>     Sum        2965    1663    463               783157   328587   47995<br><br>     Generating pointlists ...<br>     new r_m :   0.2062 (alat units)  1.9136 (a.u.) for type    1<br>     new r_m :   0.1530 (alat units)  1.4200 (a.u.) for type    2<br>     new r_m :   0.1191 (alat units)  1.1048 (a.u.) for type    3<br><br><br>     bravais-lattice index     =            4<br>     lattice parameter (alat)  =       9.2781  a.u.<br>     unit-cell volume          =    4150.1179 (a.u.)^3<br>     number of atoms/cell      =           35<br>     number of atomic types    =            3<br>     number of electrons       =       305.00<br>     number of Kohn-Sham states=          184<br>     kinetic-energy cutoff     =      70.0000  Ry<br>     charge density cutoff     =     500.0000  Ry<br>     cutoff for Fock operator  =     280.0000  Ry<br>     convergence threshold     =      1.0E-06<br>     mixing beta               =       0.3000<br>     number of iterations used =            8  plain     mixing<br>     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)<br>     EXX-fraction              =        0.25<br>     nstep                     =          200<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br><br>          k = 0.3333 0.5774 0.0000 ( 41046 PWs)   bands (ev):<br><br>   -13.7390 -13.7374 -13.6665  -8.7990  -8.7989  -6.8913  -4.1802  -4.1356<br>    -4.1349  -3.0028  -3.0010  -2.9976  -2.6931  -2.6925  -2.2757  -0.8834<br>    -0.8829  -0.7277  -0.3895  -0.3827  -0.0203  -0.0169  -0.0159   0.4987<br>     0.5280   0.5295   0.7637   0.9391   0.9477   1.0125   1.1622   1.3201<br>     1.3216   1.3365   1.3463   1.4772   1.4787   1.5356   1.5400   2.1528<br>     2.1539   2.1601   2.7881   2.7915   2.7945   3.1314   3.1322   3.1327<br>     3.1586   3.1611   3.1886   3.2162   3.2219   3.2240   3.2543   3.2551<br>     3.2632   3.4139   3.4174   3.4177   3.5232   3.5237   3.5240   3.6183<br>     3.6369   3.6623   3.6897   3.6940   3.7141   3.7170   3.7302   3.8341<br>     3.8346   3.8353   3.8854   3.8938   3.9006   4.0944   4.0957   4.1029<br>     4.1112   4.1134   4.1612   4.2078   4.2082   4.2089   4.2502   4.2624<br>     4.2630   4.2642   4.4515   4.4534   4.4617   4.6281   4.6304   4.6323<br>     4.6453   4.6756   4.6946   4.7396   4.8586   4.8765   4.9131   4.9614<br>     4.9709   4.9884   5.0486   5.0621   5.0765   5.1794   5.1842   5.2172<br>     5.3731   5.3732   5.3826   5.4016   5.4035   5.4135   5.4162   5.4326<br>     5.5095   5.5176   5.5181   5.5653   5.6231   5.6367   5.6651   5.6729<br>     5.7701   5.7709   5.7741   5.8010   5.8017   5.8046   6.0434   6.0611<br>     6.0645   6.0857   6.0867   6.1048   6.1829   6.1857   6.1867   6.2095<br>     6.2538   6.2790   6.2794   6.2798   6.3012   6.3017   6.3017   6.3093<br>     6.3477   6.3512   6.3533   6.3733   6.3864   6.4035   6.4043   6.4052<br>     6.4157   6.6673   6.7062   6.7149   7.3837   7.4199   7.4200   8.5154<br>     8.5282   8.5375  10.0392  10.0432  10.0697  10.6317  10.8588  10.8605<br>    11.2834  11.3283  11.3356  11.5503  11.5730  11.5761  11.7724  11.8683<br><br>     the Fermi energy is     6.3329 ev<br><br>     convergence has been achieved in 222 iterations<br><br>forrtl: severe (41): insufficient virtual memory<br>Image              PC                Routine            Line        Source<br>pw.x               00000000004B38D3  Unknown               Unknown  Unknown<br>pw.x               0000000000480F26  Unknown               Unknown  Unknown<br>pw.x               0000000000407506  Unknown               Unknown  Unknown<br>pw.x               0000000000407378  Unknown               Unknown  Unknown<br>pw.x               00000000004072E6  Unknown               Unknown  Unknown<br>libc.so.6          000000374681ED1D  Unknown               Unknown  Unknown<br>pw.x               00000000004071D9  Unknown               Unknown  Unknown<br>forrtl: severe (41): insufficient virtual memory<br>Image              PC                Routine            Line        Source<br>pw.x               00000000004B38D3  Unknown               Unknown  Unknown<br>pw.x               0000000000480F26  Unknown               Unknown  Unknown<br>pw.x               0000000000407506  Unknown               Unknown  Unknown<br>pw.x               0000000000407378  Unknown               Unknown  Unknown<br>pw.x               00000000004072E6  Unknown               Unknown  Unknown<br>libc.so.6          000000374681ED1D  Unknown               Unknown  Unknown<br>pw.x               00000000004071D9  Unknown               Unknown  Unknown<br>forrtl: severe (41): insufficient virtual memory<br>Image              PC                Routine            Line        Source<br>pw.x               00000000004B38D3  Unknown               Unknown  Unknown<br>pw.x               0000000000480F26  Unknown               Unknown  Unknown<br>pw.x               0000000000407506  Unknown               Unknown  Unknown<br>pw.x               0000000000407378  Unknown               Unknown  Unknown<br>pw.x               00000000004072E6  Unknown               Unknown  Unknown<br>libc.so.6          000000374681ED1D  Unknown               Unknown  Unknown<br>pw.x               00000000004071D9  Unknown               Unknown  Unknown<br>forrtl: severe (41): insufficient virtual memory<br>Image              PC                Routine            Line        Source<br>pw.x               00000000004B38D3  Unknown               Unknown  Unknown<br>pw.x               0000000000480F26  Unknown               Unknown  Unknown<br>pw.x               0000000000407506  Unknown               Unknown  Unknown<br>pw.x               0000000000407378  Unknown               Unknown  Unknown<br>pw.x               00000000004072E6  Unknown               Unknown  Unknown<br>libc.so.6          000000374681ED1D  Unknown               Unknown  Unknown<br>pw.x               00000000004071D9  Unknown               Unknown  Unknown<br>==========================================================<br></div>Is the problem related to the hardware of the computational node?<br></div>RAM: 32 Gb<br></div>SWAP: 8 Gb<br><br></div>Best,<br><br></div>Mohammad Moaddeli,<br><br>Chahid Chamran University of Ahvaz, Ahvaz<br></div>