gabor1
commented
3 years ago It looks like some problem with your xyz file. are there any funny characters in it? does it conform to the extended XYZ specification? we try to catch most of the errors, but not all.
-- Gábor
Gábor Csányi Professor of Molecular Modelling Engineering Laboratory, University of Cambridge Pembroke College Cambridge
Pembroke College supports CARA. A Lifeline to Academics at Risk. http://www.cara.ngo/
On 22 Jun 2021, at 12:30, tiandijunhao @.***> wrote:
Dear sir,
When I run GAP , one error occured. What is the reason?
Thank you very much!
Best regards,
Hao
forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source
gap_fit 0000000000A7A55D Unknown Unknown Unknown libpthread-2.22.s 00002B9A3818FC10 Unknown Unknown Unknown gap_fit 00000000007EBDA9 dictionary_module 1862 Dictionary.f95 gap_fit 00000000009AF2F0 c_dictionaryadd 375 libAtoms_utils_no_module.f95 gap_fit 00000000009B35E6 read_xyz 850 xyz.c gap_fit 00000000008EBE5A cinoutputmodule 574 CInOutput.f95 gap_fit 000000000040AF46 gap_fit_module_mp 619 gap_fit_module.f95 gap_fit 0000000000404951 MAIN 60 gap_fit.f95 gap_fit 0000000000ADCF92 Unknown Unknown Unknown libc-2.22.so 00002B9A385C0735 libc_start_main Unknown Unknown gap_fit 00000000004047A9 Unknown Unknown UnknownlibAtoms::Hello World: 22/06/2021 19:56:13 libAtoms::Hello World: git version NONE libAtoms::Hello World: QUIP_ARCH linux_x86_64_ifort_icc libAtoms::Hello World: compiled on Jun 09 2021 at 18:18:45 libAtoms::Hello World: Random Seed = 71773231 libAtoms::Hello World: global verbosity = 0
Calls to system_timer will do nothing by default
================================ Input parameters ==============================
atoms_filename = //MANDATORY// at_file = GammaU.xyz gap = "distance_Nb order=2 cutoff=5.0 covariance_type=ARD_SE theta_uniform=1.0 n_sparse=20 delta=10.0: soap cutoff=5.0 covariance_type=dot_product zeta=4 delta=1.0 atom_sigma=0.5 l_max=8 n_max=8 n_sparse=1000 sparse_method=cur_points" e0 = U:-11.015485436010 local_property0 = 0.0 e0_offset = 0.0 e0_method = isolated default_kernel_regularisation = //MANDATORY// default_sigma = "0.001 0.05 0.5 0.0" default_kernel_regularisation_local_property = 0.001 default_local_property_sigma = 0.001 sparse_jitter = 1e-10 hessian_displacement = 1.0e-2 hessian_delta = 1.0e-2 baseline_param_filename = quip_params.xml core_param_file = quip_params.xml baseline_ip_args = core_ip_args = energy_parameter_name = energy local_property_parameter_name = local_property force_parameter_name = forces virial_parameter_name = stress stress_parameter_name = stress hessian_parameter_name = hessian config_type_parameter_name = config_type kernel_regularisation_parameter_name = sigma sigma_parameter_name = sigma force_mask_parameter_name = force_mask parameter_name_prefix = config_type_kernel_regularisation = config_type_sigma = kernel_regularisation_is_per_atom = T sigma_per_atom = T do_copy_atoms_file = T do_copy_at_file = F sparse_separate_file = T sparse_use_actual_gpcov = F gap_file = gap_new.xml gp_file = GAP_U_128.xml verbosity = NORMAL rnd_seed = -1 openmp_chunk_size = 1 do_ip_timing = F template_file = template.xyz sparsify_only_no_fit = F
======================================== ======================================
============== Gaussian Approximation Potentials - Database fitting ============
Initial parsing of command line arguments finished. Found 2 GAPs. Descriptors have been parsed
Best regard
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tiandijunhao
Dear sir,
When I run GAP , one error occured. What is the reason?
Thank you very much!
Best regards,
Hao
Best regard