[QE-users] k-point parallelisation using ESM-RISM: seg fault

[Tom Demeyere]

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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