DL_POLY with KIM TorchML driver crashes
A few issues when running the Si model (with !279). So far we don't get a single step (input files below).
@@ipcamit, does any of this make sense to you?
Some warning produced,
#** warning - KIM warning: kim_setup, kim_set_argument_pointer, The selected KIM model does not compute virials, stress and pressure will be incorrect. line: 560 file: kim.F90 !!! ***#** warning - KIM warning: get_neigh, Invalid particle number requested: 3312 line: *** file: kim.F90 !!! ***The crash error (it was compiled in debug, and changes run-to-run)
Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.
Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.
Backtrace for this error:
Backtrace for this error:
#0 0x74411d823960 in ???
#1 0x74411d822ac5 in ???
#2 0x74411d24251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x7440fa4f92a5 in ???
#4 0x7440fa51f88c in ???
#5 0x7440f635483e in ???
#6 0x7440f6354b2d in ???
#7 0x7440f4c0dede in ???
#8 0x7440f6354cc6 in ???
#9 0x7440fa56625f in ???
#10 0x7440f74b74b0 in ???
#11 0x7440f74b7532 in ???
#12 0x7440f6f829ff in ???
#13 0x7440f88793dc in ???
#14 0x7440f8879cdf in ???
#15 0x7440f62a516b in ???
#16 0x7440f96c5c12 in ???
#17 0x7440f96b4211 in ???
#18 0x7440f96a71a5 in ???
#19 0x7440f932a16f in ???
#20 0x74410e6d4791 in _ZN5torch3jit6Module7forwardESt6vectorIN3c106IValueESaIS4_EERKSt13unordered_mapINSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEES4_St4hashISD_ESt8equal_toISD_ESaISt4pairIKSD_S4_EEE
at /home/harvey/libtorch/include/torch/csrc/jit/api/module.h:114
#21 0x74410e6ceb19 in _ZN12PytorchModel3RunEPdS0_S0_b
at /tmp/kim-api-build-khBG3mn5Ar/TorchML__MD_173118614730_001/MLModel/MLModel.cpp:106
#22 0x74410e6bc484 in _ZN32TorchMLModelDriverImplementation18postprocessOutputsEPKN3KIM21ModelComputeArgumentsE
at /tmp/kim-api-build-khBG3mn5Ar/TorchML__MD_173118614730_001/TorchMLModelDriverImplementation.cpp:318
#23 0x74410e6bc182 in _ZN32TorchMLModelDriverImplementation3RunEPKN3KIM21ModelComputeArgumentsE
at /tmp/kim-api-build-khBG3mn5Ar/TorchML__MD_173118614730_001/TorchMLModelDriverImplementation.cpp:241
#24 0x74410e6bbefc in _ZN32TorchMLModelDriverImplementation7ComputeEPKN3KIM21ModelComputeArgumentsE
at /tmp/kim-api-build-khBG3mn5Ar/TorchML__MD_173118614730_001/TorchMLModelDriverImplementation.cpp:190
#25 0x74410e6b1ce7 in _ZN18TorchMLModelDriver7ComputeEPKN3KIM12ModelComputeEPKNS0_21ModelComputeArgumentsE
at /tmp/kim-api-build-khBG3mn5Ar/TorchML__MD_173118614730_001/TorchMLModelDriver.cpp:103
#26 0x74411d6c3ab6 in ???
#27 0x74411d6cb292 in ???
#28 0x74411d667bce in ???
#29 0x62bde7be8680 in __kim_MOD_kim_energy_and_forces
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/kim.F90:1010
#30 0x62bde7f50bb5 in __two_body_MOD_two_body_forces
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/two_body.F90:281
#31 0x62bde7bca243 in calculate_forces
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/drivers.F90:794
#32 0x62bde7bb1c8b in __drivers_MOD_md_vv
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/drivers.F90:2166
#33 0x62bde7269f9b in molecular_dynamics_driver
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/meta.F90:630
#34 0x62bde72709fc in __meta_MOD_molecular_dynamics
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/meta.F90:255
#35 0x62bde720f04c in dl_poly
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/dl_poly.F90:275
#36 0x62bde720f30b in main
at /home/harvey/Documents/qmul/dl_poly/dl_poly_fork/source/dl_poly.F90:28
Floating point exception (core dumped)