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