AttributeError: 'RecursiveScriptModule' object has no attribute 'ndescriptors' in MACE with ML-IAP in LAMMPS

[kousi12]

Hello,

I have installed MACE with ML-IAP in LAMMPS as given in the guide https://mace-docs.readthedocs.io/en/latest/guide/lammps_mliap.html. But when I try to run lammps with the installed lmp executable, I am getting the following error: AttributeError: 'RecursiveScriptModule' object has no attribute 'ndescriptors'.

I am using pytorch: 2.7.0, mace: 0.3.13 and cuda:12.6 with cuequivariance enabled in the conda environment. How to avoid this error and run LAMMPS? Any suggestions would be really helpful

[ilyes319]

Hey @kousi12 , you might want to upgrade mace to 0.3.14, and downgrade pytorch to 2.5.0. Can you do a pip list?

[kousi12]

Sure. I will try that. Meanwhile, the result for pip list:

pip list
Package Version

---

asap3 3.13.7
ase 3.25.0
ConfigArgParse 1.7
contourpy 1.3.2
cuequivariance 0.4.0
cuequivariance-ops-cu12 0.4.0
cuequivariance-ops-torch-cu12 0.4.0
cuequivariance-torch 0.4.0
cycler 0.12.1
Cython 3.1.6
e3nn 0.4.4
filelock 3.18.0
fonttools 4.57.0
fsspec 2025.3.2
gitdb 4.0.12
GitPython 3.1.44
GridDataFormats 1.0.2
h5py 3.13.0
Jinja2 3.1.6
joblib 1.5.1
kiwisolver 1.4.8
lammps 2025.9.10
lightning-utilities 0.14.3
lmdb 1.6.2
mace-torch 0.3.13
MarkupSafe 3.0.2
matplotlib 3.10.3
matscipy 1.1.1
mda-xdrlib 0.2.0
MDAnalysis 2.9.0
mmtf-python 1.1.3
mpmath 1.3.0
mrcfile 1.5.4
msgpack 1.1.1
networkx 3.4.2
numpy 1.26.4
nvidia-cublas-cu12 12.6.4.1
nvidia-cuda-cupti-cu12 12.6.80
nvidia-cuda-nvrtc-cu12 12.6.77
nvidia-cuda-runtime-cu12 12.6.77
nvidia-cudnn-cu12 9.5.1.17
nvidia-cufft-cu12 11.3.0.4
nvidia-cufile-cu12 1.11.1.6
nvidia-curand-cu12 10.3.7.77
nvidia-cusolver-cu12 11.7.1.2
nvidia-cusparse-cu12 12.5.4.2
nvidia-cusparselt-cu12 0.6.3
nvidia-nccl-cu12 2.26.2
nvidia-nvjitlink-cu12 12.6.85
nvidia-nvtx-cu12 12.6.77
opt_einsum 3.4.0
opt-einsum-fx 0.1.4
orjson 3.10.18
packaging 25.0
pandas 2.2.3
pillow 11.2.1
pip 25.1.1
prettytable 3.16.0
pyparsing 3.2.3
python-dateutil 2.9.0.post0
python-hostlist 2.2.1
pytz 2025.2
PyYAML 6.0.2
scipy 1.15.3
setuptools 80.1.0
six 1.17.0
smmap 5.0.2
sympy 1.14.0
threadpoolctl 3.6.0
torch 2.7.0
torch-ema 0.3
torchmetrics 1.7.1
tqdm 4.67.1
triton 3.3.0
typing_extensions 4.13.2
tzdata 2025.2
wcwidth 0.2.13
wheel 0.45.1

[kousi12]

Hello,

I could install the MACE in LAMMPS with ML-IAP in a cluster by creating a conda environment with the following packages. Cuda-12.4.1, mace-0.3.14, torch-2.5.0 with cuequivariance enabled in the environment. But when I try to run lammps with mace model, I am getting the following error. Should I train the mace model with the same dependencies as of the conda environment where lammps is installed (in my case, there are slight differences in these two)?

munmap_chunk(): invalid pointer
[login:2400232] *** Process received signal ***
[login:2400232] Signal: Aborted (6)
[login:2400232] Signal code: (-6)
[login:2400232] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f1eaf355520]
[login:2400232] [ 1] /lib/x86_64-linux-gnu/libc.so.6(pthread_kill+0x12c)[0x7f1eaf3a99fc]
[login:2400232] [ 2] /lib/x86_64-linux-gnu/libc.so.6(raise+0x16)[0x7f1eaf355476]
[login:2400232] [ 3] /lib/x86_64-linux-gnu/libc.so.6(abort+0xd3)[0x7f1eaf33b7f3]
[login:2400232] [ 4] /lib/x86_64-linux-gnu/libc.so.6(+0x89676)[0x7f1eaf39c676]
[login:2400232] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0xa0cfc)[0x7f1eaf3b3cfc]
[login:2400232] [ 6] /lib/x86_64-linux-gnu/libc.so.6(+0xa0fdc)[0x7f1eaf3b3fdc]
[login:2400232] [ 7] /lib/x86_64-linux-gnu/libc.so.6(free+0xba)[0x7f1eaf3b849a]
[login:2400232] [ 8] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_python.so(_ZNSt8__detail9_CompilerISt12regex_traitsIcEEC1EPKcS5_RKSt6localeNSt15regex_constants18syntax_option_typeE+0x7b1)[0x7f1d8da508a1]
[login:2400232] [ 9] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(+0x5885b07)[0x7f1d849e3b07]
[login:2400232] [10] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(+0x5887a22)[0x7f1d849e5a22]
[login:2400232] [11] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(+0x588964b)[0x7f1d849e764b]
[login:2400232] [12] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(+0x588998c)[0x7f1d849e798c]
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[login:2400232] [16] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(_ZNK5torch3jit14SourceImporter8loadTypeERKN3c1013QualifiedNameE+0x3c)[0x7f1d849de04c]
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[login:2400232] [22] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(_ZN5torch3jit21readArchiveAndTensorsERKSsS2_S2_St8optionalISt8functionIFN3c1013StrongTypePtrERKNS5_13QualifiedNameEEEES3_IS4_IFNS5_13intrusive_ptrINS5_6ivalue6ObjectENS5_6detail34intrusive_target_default_null_typeISF_EEEERKS6_NS5_6IValueEEEES3_INS5_6DeviceEERN6caffe29serialize19PyTorchStreamReaderEPFNS5_4Type24SingletonOrSharedTypePtrISW_EES2_ESt10shared_ptrINS0_29DeserializationStorageContextEE+0x482)[0x7f1d849dd1c2]
[login:2400232] [23] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(+0x5875206)[0x7f1d849d3206]
[login:2400232] [24] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(+0x5877c9c)[0x7f1d849d5c9c]
[login:2400232] [25] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_cpu.so(_ZN5torch3jit16import_ir_moduleESt10shared_ptrINS0_15CompilationUnitEERSiSt8optionalIN3c106DeviceEERSt13unordered_mapISsSsSt4hashISsESt8equal_toISsESaISt4pairIKSsSsEEEbb+0x1b6)[0x7f1d849d93c6]
[login:2400232] [26] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_python.so(+0xb6cdeb)[0x7f1d8d78edeb]
[login:2400232] [27] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/python3.12/site-packages/torch/lib/libtorch_python.so(+0x4cc1e3)[0x7f1d8d0ee1e3]
[login:2400232] [28] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/libpython3.12.so.1.0(+0x234191)[0x7f1eae490191]
[login:2400232] [29] /nlsasfs/home/matcatsep/kousika/softwares/miniforge3/envs/lammps_mace/lib/libpython3.12.so.1.0(_PyObject_MakeTpCall+0x2fb)[0x7f1eae46e78b]
[login:2400232] *** End of error message ***
Aborted