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本帖最后由 目前还不会计算 于 2024-5-2 15:06 编辑
mpirun -np 6 lmp_kokkos_cuda_mpi -k on g 6 -sf kk -pk kokkos newton on cuda/aware on neigh full comm device -in PA.fmp 这种我也输入了,也是跑不起来呀,不知道为啥。
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LAMMPS (2 Aug 2023 - Update 3)
KOKKOS mode with Kokkos version 3.7.2 is enabled (../kokkos.cpp:108)
will use up to 6 GPU(s) per node
WARNING: Turning off GPU-aware MPI since it is not detected, use '-pk kokkos gpu/aware on' to override (../kokkos.cpp:316)
Reading data file ...
orthogonal box = (128.25976 67.308566 -100) to (246.74024 187.69143 500)
1 by 1 by 6 MPI processor grid
reading atoms ...
62156 atoms
reading velocities ...
62156 velocities
scanning bonds ...
3 = max bonds/atom
scanning angles ...
9 = max angles/atom
scanning dihedrals ...
20 = max dihedrals/atom
scanning impropers ...
3 = max impropers/atom
reading bonds ...
47175 bonds
reading angles ...
50000 angles
reading dihedrals ...
57800 dihedrals
reading impropers ...
8450 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0.5
special bond factors coul: 0 0 0.8333333333333334
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
16 = max # of special neighbors
special bonds CPU = 0.022 seconds
read_data CPU = 0.797 seconds
Created 250 atoms
using lattice units in orthogonal box = (128.25976 67.308566 -100) to (246.74024 187.69143 500)
create_atoms CPU = 0.032 seconds
Setting atom values ...
0 settings made for charge
Setting atom values ...
250 settings made for charge
Reading eam potential file Cu_u3.eam with DATE: 2007-06-11
WARNING: Converting eam potential in metal units to real units (../potential_file_reader.cpp:291)
2178 atoms in group thermostat
2178 atoms in group boundary
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:242)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15
ghost atom cutoff = 15
binsize = 15, bins = 8 9 40
6 neighbor lists, perpetual/occasional/extra = 6 0 0
(1) pair lj/charmm/coul/charmm, perpetual, skip from (4)
attributes: full, newton off, kokkos_device
pair build: skip/kk/device
stencil: none
bin: none
(2) pair lj/cut, perpetual, skip from (5)
attributes: full, newton off, kokkos_device, cut 14
pair build: skip/kk/device
stencil: none
bin: none
(3) pair eam, perpetual, skip from (6)
attributes: full, newton off, kokkos_device, cut 9.949999999999989
pair build: skip/kk/device
stencil: none
bin: none
(4) neighbor class addition, perpetual
attributes: full, newton off, kokkos_device
pair build: full/bin/kk/device
stencil: full/bin/3d
bin: kk/device
(5) neighbor class addition, perpetual, trim from (4)
attributes: full, newton off, kokkos_device, cut 14
pair build: trim/kk/device
stencil: none
bin: none
(6) neighbor class addition, perpetual, trim from (5)
attributes: full, newton off, kokkos_device, cut 9.949999999999989
pair build: trim/kk/device
stencil: none
bin: none
Setting up cg/kk style minimization ...
Unit style : real
Current step : 0
WARNING: Fix with atom-based arrays not compatible with sending data in Kokkos communication, switching to classic exchange/border communication (../comm_kokkos.cpp:666)
WARNING: Fix with atom-based arrays not compatible with Kokkos sorting on device, switching to classic host sorting (../atom_kokkos.cpp:215)
WARNING: Inconsistent image flags (../domain.cpp:815)
[vasp1.nis.local:2777013] Read -1, expected 25168, errno = 14
[vasp1:2777014] *** Process received signal ***
[vasp1:2777014] Signal: Segmentation fault (11)
[vasp1:2777014] Signal code: Invalid permissions (2)
[vasp1:2777014] Failing at address: 0x79471fdf5880
[vasp1:2777014] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x794769c42520]
[vasp1:2777014] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x1a7c4d)[0x794769da7c4d]
[vasp1:2777014] [ 2] /public/soft/openmpi-4.1.4/lib/openmpi/mca_btl_vader.so(+0x39e4)[0x794768a0c9e4]
[vasp1:2777014] [ 3] /public/soft/openmpi-4.1.4/lib/openmpi/mca_pml_ob1.so(mca_pml_ob1_send_request_schedule_once+0x1c6)[0x794763bf32e6]
[vasp1:2777013] [15] lmp_kokkos_cuda_mpi(+0x269d9c)[0x584808628d9c]
[vasp1:2777013] [16] lmp_kokkos_cuda_mpi(+0x26a7a7)[0x5848086297a7]
[vasp1:2777013] [17] lmp_kokkos_cuda_mpi(+0x1ea981)[0x5848085a9981]
[vasp1:2777013] [18] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7e73c1029d90]
[vasp1:2777013] [19] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7e73c1029e40]
[vasp1:2777013] [20] lmp_kokkos_cuda_mpi(+0x244815)[0x584808603815]
[vasp1:2777013] *** End of error message ***
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 4 with PID 0 on node vasp1 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
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