Dear lammps users,

An error occurred when using cuda package. I use the sw potential to calculate the thermal conductivity.

Do you have any suggestions? Thank you in advance!

Here is the error and input.

WARNING: # CUDA: You asked for a Verlet integration using Cuda, but several fixes have not yet been ported to Cuda.

This can cause a severe speed penalty due to frequent data synchronization between host and GPU. (verlet_cuda.cpp:632)

Cuda error: Cuda_CommCuda_PackReverse_Self: Kernel execution failed in file ‘comm_cuda.cu’ in line 483 : unknown error.

units metal

variable T equal 70

variable V equal vol

variable dt equal 0.001

variable p equal 20 # correlation length

variable s equal 10 # sample interval

variable d equal $p*$s # dump interval

# convert from LAMMPS real units to SI

variable kB equal 1.3806504e-23 # [J/K] Boltzmann

variable eV2J equal 1.60219e-19

variable A2m equal 1.0e-10

variable ps2s equal 1.0e-12

variable convert equal {eV2J}*{eV2J}/{ps2s}/{A2m}

# setup problem

dimension 3

boundary p p p

lattice diamond 5.43

region simbox block 0 6 0 6 0 6 units lattice

create_box 1 simbox

create_atoms 1 box

mass 1 28.0855

pair_style sw

pair_coeff * * Si.sw Si

neighbor 1.0 bin

neigh_modify delay 0 every 200 check no

timestep ${dt}

thermo $d

# equilibration and thermalization

velocity all create $T 102486 mom yes rot yes dist gaussian

fix NVT all nvt temp $T $T 10 drag 0.2

run 200

# thermal conductivity calculation, switch to NVE if desired

unfix NVT

fix NVE all nve

reset_timestep 0

compute myKE all ke/atom

compute myPE all pe/atom

compute myStress all stress/atom virial

compute flux all heat/flux myKE myPE myStress

variable Jx equal c_flux[1]/vol

variable Jy equal c_flux[2]/vol

variable Jz equal c_flux[3]/vol

fix JJ all ave/correlate $s $p $d &

c_flux[1] c_flux[2] c_flux[3] type auto file J0Jt.dat ave running

variable scale equal {convert}/{kB}/$T/$T/$V*s*{dt}

variable k11 equal trap(f_JJ[3])*${scale}

variable k22 equal trap(f_JJ[4])*${scale}

variable k33 equal trap(f_JJ[5])*${scale}

thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33

run 400

variable k equal (v_k11+v_k22+v_k33)/3.0

variable ndens equal count(all)/vol

print “average conductivity: $k[W/mK] @ T K, {ndens} /A^3”

Best Regards,

Richard