Hello everyone, I am getting this error on running a calculation for Ni-Co system. I got the potential file from NIST website (link). I am getting this error on reading the data in potential file.
To be specific, I am running simulation with CUDA support and the version I am using is one of the latest versions. I tried running the simulation without CUDA support and the file is read correctly. Is this problem specific to GPU supported simulations? Did any similar occurred earlier for anyone?
1.
pair_style eam/alloy
pair_coeff * * "/home/labuser/BTP/potential_files/NiCo_2014.alloy" Co Ni
neighbor 2.0 bin
# --------------------- SETTINGS ---------------------
compute peratom all pe/atom
compute total_energy all reduce sum c_peratom
and I am running the simulation using
lmp_gpu-sf gpu -pk gpu 1 -in inpu_T.txt
More details on errror:
ERROR on proc 0: Not a valid floating-point number: '1.439870326823783e-309' (../pair_eam_alloy_gpu.cpp:411)
Last command: pair_coeff * * "/home/labuser/BTP/potential_files/NiCo_2014.alloy" Co Ni
and here is the part of the potential file where the mentioned floating number is present.
...........file continues......
-2.1299052398029992e-280 -8.566321476516222e-281 3.358071267713661e-281 -6.848939690666565e-282 6.932590453925121e-283
6.454197727570769e-284 -4.4789038567181124e-284 1.1075797491238431e-284 -1.5502661100570007e-285 1.2642600548045157e-287
5.402381793260401e-287 -1.6735847006963886e-287 2.942743865316919e-288 -1.9665044646858251e-289 -5.46866991739136e-290
2.3646150387092235e-290 -5.047786629408992e-291 5.604860424899101e-292 3.42725247850794e-293 -3.0889002033996906e-293
8.025681742863743e-294 -1.1933114310806656e-294 2.913571347740737e-296 3.6079207597465334e-296 -1.1936435506757918e-296
2.202545799346089e-297 -1.7261627480975643e-298 -3.412336671400187e-299 1.6575783454533087e-299 -3.704050517961904e-300
4.462610932199781e-301 1.5672788750866902e-302 -2.1169065690485255e-302 5.793065318395648e-303 -9.112438142034619e-304
3.5589106245196814e-305 2.3823402504916e-305 -8.479663049386643e-306 1.6397896413535868e-306 -1.4598676742166302e-307
-2.321276858520659e-308 1.439870326823783e-309 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
.......... file continues.............
Log file of simulation without GPU
LAMMPS (2 Aug 2023 - Update 3)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0 0 0) to (30.781634 26.657677 226.19789)
1 by 1 by 1 MPI processor grid
reading atoms ...
15552 atoms
read_data CPU = 0.083 seconds
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.5
ghost atom cutoff = 8.5
binsize = 4.25, bins = 8 7 54
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 15.9 | 15.9 | 15.9 Mbytes
---
keywords: ['Step', 'PotEng', 'Lx', 'Ly', 'Lz', 'Press', 'Pxx', 'Pyy', 'Pzz', 'Time', 'Temp', ]
data:
- [0, -67994.9234413882, 30.7816341807187, 26.6576771705018, 226.197891575324, -128837.568942405, -129039.319240435, -129043.146666032, -128430.240920749, 0, 0.01, ]
- [250, -68000.3891514221, 30.7816341807187, 26.6576771705018, 226.197891575324, -127001.934942486, -127199.024265849, -127190.923014031, -126615.857547577, 0.25, 6.50607433988977, ]
Thanks in advance