Hi,
I have a system containing 3 clusters. I’d like to export the accumulative mean square displacement of these clusters as a function of time to a file so I can plot and measure diffusivity. A quick search showed that I need to use a combination of these three compute commands:
compute ClusterCompute all cluster/atom 3.23
compute ClusterChunkCompute all chunk/atom c_ClusterCompute
compute ClusterChunkMsdCompute all msd/chunk ClusterChunkCompute
But I’m not sure how to export the results.
Any idea?
The documentation of compute msd/chunk suggests using fix ave/time. Have you tried that?
@akohlmey
When I use “fix ave/time”:
compute ClusterCompute all cluster/atom 3.23
compute ClusterChunkCompute all chunk/atom c_ClusterCompute
compute ClusterChunkMsdCompute all msd/chunk ClusterChunkCompute
fix AgingFix4 all ave/time 200 1 200 c_ClusterChunkMsdCompute[*] file ClusterChunkMsd.log mode vector
it results in this error:
[nc20404:3511360:0:3511360] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x10)
lmp: malloc.c:4036: _int_malloc: Assertion `(unsigned long) (size) >= (unsigned long) (nb)' failed.
[nc20404:3511360] *** Process received signal ***
[nc20404:3511360] Signal: Aborted (6)
[nc20404:3511360] Signal code: (-6)
[nc20404:3511360] [ 0] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libpthread.so.0(+0x130f0)[0x14671fdda0f0]
[nc20404:3511360] [ 1] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(gsignal+0x141)[0x14671fc45901]
[nc20404:3511360] [ 2] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(abort+0x127)[0x14671fc2f56b]
[nc20404:3511360] [ 3] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(+0x82428)[0x14671fc8f428]
[nc20404:3511360] [ 4] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(+0x85bfa)[0x14671fc92bfa]
[nc20404:3511360] [ 5] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(__libc_malloc+0x1b9)[0x14671fc93c69]
[nc20404:3511360] [ 6] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(_objalloc_alloc+0x4c)[0x1467105ffdac]
[nc20404:3511360] [ 7] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_alloc+0x31)[0x1467105701b1]
[nc20404:3511360] [ 8] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_elf_string_from_elf_section+0x1c5)[0x14671058c055]
[nc20404:3511360] [ 9] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_section_from_shdr+0xb7)[0x14671058d1f7]
[nc20404:3511360] [10] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_elf64_object_p+0x254)[0x146710589304]
[nc20404:3511360] [11] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_check_format_matches+0x28f)[0x1467105687ef]
[nc20404:3511360] [12] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x1f713)[0x146710672713]
[nc20404:3511360] [13] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x1fee0)[0x146710672ee0]
[nc20404:3511360] [14] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(ucs_debug_backtrace_create+0x3b)[0x14671067322b]
[nc20404:3511360] [15] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x206d3)[0x1467106736d3]
[nc20404:3511360] [16] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(ucs_handle_error+0x2e8)[0x146710675cc8]
[nc20404:3511360] [17] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x22ee7)[0x146710675ee7]
[nc20404:3511360] [18] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x2308a)[0x14671067608a]
[nc20404:3511360] [19] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libpthread.so.0(+0x130f0)[0x14671fdda0f0]
[nc20404:3511360] [20] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS15ComputeMSDChunk13compute_arrayEv+0x95)[0x146721389985]
[nc20404:3511360] [21] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(+0xbded8c)[0x146721570d8c]
[nc20404:3511360] [22] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS10FixAveTime11end_of_stepEv+0x59)[0x14672156dcf9]
[nc20404:3511360] [23] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x68)[0x1467218bb048]
[nc20404:3511360] [24] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS6Verlet3runEi+0x5bf)[0x146721c3d8ff]
[nc20404:3511360] [25] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0x164f)[0x146721ba10cf]
[nc20404:3511360] [26] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x29)[0x1467217b7629]
[nc20404:3511360] [27] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0x186e)[0x1467217a33de]
[nc20404:3511360] [28] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x165)[0x1467217a0bd5]
[nc20404:3511360] [29] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20201029/bin/lmp[0x40ada5]
[nc20404:3511360] *** End of error message ***
srun: error: nc20404: task 1: Aborted (core dumped)
srun: error: nc20321: task 0: Aborted (core dumped)
Please always report which LAMMPS version you are using.
For the record, I do not get a segmentation fault when add these lines to an input of mine and run this with LAMMPS version 3 Aug 2022 or 23 June 2022.
using either lammps-omp/20201029 or lammps-omp/20210929 on Digital Research Alliance of Canada results in segmentation fault:
(module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 lammps-omp/20210929)
Per MPI rank memory allocation (min/avg/max) = 22.86 | 22.86 | 22.86 Mbytes
Step Elapsed Time Dt CPU Temp PotEng TotEng E_pair KinEng Press Lx Ly Lz Pxx Pyy Pzz c_EngPotSumCompute c_EngPotMaxCompute[1] c_MsdCompute[1] c_MsdCompute[2] c_MsdCompute[3]
0 0 0 0.00064979594 0 571.34347 -100834.65 -99698.885 -100834.65 1135.769 662.64602 64.750753 89.563046 62.181742 22.876847 1305.8247 659.23649 -100834.65 5685 0 0 0
[nc10101:319028:0:319028] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x10)
[nc10101:319029:0:319029] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x10)
lmp: malloc.c:4036: _int_malloc: Assertion `(unsigned long) (size) >= (unsigned long) (nb)' failed.
[nc10101:319028] *** Process received signal ***
[nc10101:319028] Signal: Aborted (6)
[nc10101:319028] Signal code: (-6)
[nc10101:319028] [ 0] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libpthread.so.0(+0x130f0)[0x1485c5c510f0]
[nc10101:319028] [ 1] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(gsignal+0x141)[0x1485c5abc901]
[nc10101:319028] [ 2] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(abort+0x127)[0x1485c5aa656b]
[nc10101:319028] [ 3] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(+0x82428)[0x1485c5b06428]
[nc10101:319028] [ 4] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(+0x85bfa)[0x1485c5b09bfa]
[nc10101:319028] [ 5] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(__libc_malloc+0x1b9)[0x1485c5b0ac69]
[nc10101:319028] [ 6] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(objalloc_create+0x1e)[0x1485be99bd1e]
[nc10101:319028] [ 7] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_hash_table_init_n+0x20)[0x1485be904ef0]
[nc10101:319028] [ 8] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(+0x518d1)[0x1485be90b8d1]
[nc10101:319028] [ 9] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_fopen+0x18)[0x1485be90ba38]
[nc10101:319028] [10] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x1f6cf)[0x1485bea436cf]
[nc10101:319028] [11] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x1fee0)[0x1485bea43ee0]
[nc10101:319028] [12] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(ucs_debug_backtrace_create+0x3b)[0x1485bea4422b]
[nc10101:319028] [13] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x206d3)[0x1485bea446d3]
[nc10101:319028] [14] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(ucs_handle_error+0x2e8)[0x1485bea46cc8]
[nc10101:319028] [15] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x22ee7)[0x1485bea46ee7]
[nc10101:319028] [16] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x2308a)[0x1485bea4708a]
[nc10101:319028] [17] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libpthread.so.0(+0x130f0)[0x1485c5c510f0]
[nc10101:319028] [18] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS15ComputeMSDChunk13compute_arrayEv+0x98)[0x1485c6ee58e8]
[nc10101:319028] [19] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(+0x811ec6)[0x1485c7024ec6]
[nc10101:319028] [20] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS10FixAveTime11end_of_stepEv+0x59)[0x1485c7020f79]
[nc10101:319028] [21] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x68)[0x1485c72ada68]
[nc10101:319028] [22] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS6Verlet3runEi+0x5bf)[0x1485c749672f]
[nc10101:319028] [23] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0x1c96)[0x1485c7412a36]
lmp: malloc.c:4036: _int_malloc: Assertion `(unsigned long) (size) >= (unsigned long) (nb)' failed.
[nc10101:319029] *** Process received signal ***
[nc10101:319029] Signal: Aborted (6)
[nc10101:319029] Signal code: (-6)
[nc10101:319028] [24] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0x1875)[0x1485c71c1fc5]
[nc10101:319028] [25] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x165)[0x1485c71bf545]
[nc10101:319028] [26] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/lmp[0x403426]
[nc10101:319028] [27] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(__libc_start_main+0xeb)[0x1485c5aa7e1b]
[nc10101:319028] [28] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/lmp[0x4032ea]
[nc10101:319028] *** End of error message ***
[nc10101:319029] [ 0] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libpthread.so.0(+0x130f0)[0x14f6396510f0]
[nc10101:319029] [ 1] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(gsignal+0x141)[0x14f6394bc901]
[nc10101:319029] [ 2] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(abort+0x127)[0x14f6394a656b]
[nc10101:319029] [ 3] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(+0x82428)[0x14f639506428]
[nc10101:319029] [ 4] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(+0x85bfa)[0x14f639509bfa]
[nc10101:319029] [ 5] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(__libc_malloc+0x1b9)[0x14f63950ac69]
[nc10101:319029] [ 6] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(_objalloc_alloc+0x4c)[0x14f63239bdac]
[nc10101:319029] [ 7] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_alloc+0x31)[0x14f63230c1b1]
[nc10101:319029] [ 8] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_elf_string_from_elf_section+0x1c5)[0x14f632328055]
[nc10101:319029] [ 9] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_section_from_shdr+0xb7)[0x14f6323291f7]
[nc10101:319029] [10] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_elf64_object_p+0x254)[0x14f632325304]
[nc10101:319029] [11] /cvmfs/soft.computecanada.ca/gentoo/2020/usr/lib64/libbfd-2.33.1.gentoo-sys-libs-binutils-libs-st-def.so(bfd_check_format_matches+0x28f)[0x14f6323047ef]
[nc10101:319029] [12] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x1f713)[0x14f632443713]
[nc10101:319029] [13] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x1fee0)[0x14f632443ee0]
[nc10101:319029] [14] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(ucs_debug_backtrace_create+0x3b)[0x14f63244422b]
[nc10101:319029] [15] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x206d3)[0x14f6324446d3]
[nc10101:319029] [16] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(ucs_handle_error+0x2e8)[0x14f632446cc8]
[nc10101:319029] [17] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x22ee7)[0x14f632446ee7]
[nc10101:319029] [18] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/ucx/1.8.0/lib/libucs.so.0(+0x2308a)[0x14f63244708a]
[nc10101:319029] [19] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libpthread.so.0(+0x130f0)[0x14f6396510f0]
[nc10101:319029] [20] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS15ComputeMSDChunk13compute_arrayEv+0x98)[0x14f63a8e58e8]
[nc10101:319029] [21] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(+0x811ec6)[0x14f63aa24ec6]
[nc10101:319029] [22] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS10FixAveTime11end_of_stepEv+0x59)[0x14f63aa20f79]
[nc10101:319029] [23] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x68)[0x14f63acada68]
[nc10101:319029] [24] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS6Verlet3runEi+0x5bf)[0x14f63ae9672f]
[nc10101:319029] [25] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0x1c96)[0x14f63ae12a36]
[nc10101:319029] [26] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0x1875)[0x14f63abc1fc5]
[nc10101:319029] [27] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/../lib64/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x165)[0x14f63abbf545]
[nc10101:319029] [28] /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/lammps-omp/20210929/bin/lmp[0x403426]
[nc10101:319029] [29] /cvmfs/soft.computecanada.ca/gentoo/2020/lib64/libc.so.6(__libc_start_main+0xeb)[0x14f6394a7e1b]
[nc10101:319029] *** End of error message ***
srun: error: nc10101: tasks 0-1: Aborted (core dumped)
I would recommend to a) compile the latest version of LAMMPS for yourself and check again and b) test a version of LAMMPS not compiled with the Intel compiler. I am not aware of any bugs in relevant code paths that exist in both the 29 October 2020 version and the 29 September 2021 version but multiple versions of the Intel compilers are known to miscompile code and thus leading to bogus bug reports. Short of using the INTEL package, there is no significant gain from using the Intel compilers over GCC.