loading system configuration loading override configuration from /zhome/89/0/38697/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace_CPU_MPICC_KISS/mccode_config.json INFO: Using directory: "1" INFO: Using existing c-file: ./Test_Sqw.c INFO: Using existing binary: ./Test_Sqw.out INFO: === INFO: Using system default number of mpirun -np processes -------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: n-62-29-12 Local adapter: mlx4_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: n-62-29-12 Local device: mlx4_0 -------------------------------------------------------------------------- Simulation 'Test_Sqw' (/zhome/89/0/38697/xTESTS/2022-12-01/McXtrace_CPU_MPICC_KISS_1e7/Test_Sqw/Test_Sqw.instr): running on 10 nodes (master is 'n-62-29-12', MPI version 3.1). [Test_Sqw] Initialize [Test_Sqw] Initialize [Test_Sqw] Initialize Isotropic_Sqw: Sqw: is a cylinder: radius=0.000500 thickness=0.000000 height=0.001000 [J Comp Phys 228 (2009) 5251] [Test_Sqw] Initialize [Test_Sqw] Initialize [Test_Sqw] Initialize [Test_Sqw] Initialize [Test_Sqw] Initialize [Test_Sqw] Initialize [Test_Sqw] Initialize Isotropic_Sqw: Rb_liq_coh.sqw file read, analysing... Table from file 'Rb_liq_coh.sqw#q' (block 1) is 1 x 100 (x=0.1:10), monotonic, constant step. interpolation: linear '# Sqw data file for Isotropic_Sqw (generated 30-Mar-2010 11:26:20);# liquid ...' Table from file 'Rb_liq_coh.sqw#w' (block 1) is 1 x 5001 (x=0:101.849), monotonic. interpolation: linear '# matrix of S(q,w) values (m rows x n columns, 100x5001), one line per q va ...' Table from file 'Rb_liq_coh.sqw#sqw' (block 1) is 100 x 5001 (x=0.012706:7.9542), constant step. interpolation: linear '# end of Sqw file Rb_liq_coh.sqw;' This Table array contains 3 elements Isotropic_Sqw: Sqw: Creating Sqw_full... (Rb_liq_coh.sqw, coh) Isotropic_Sqw: Sqw: Temperature set to T=350 [K] Isotropic_Sqw: Sqw: S(q,w) data from Rb_liq_coh.sqw (coh) assumed to be classical (symmetrised in energy). Isotropic_Sqw: Sqw: Applying exp(hw/2kT) factor with T=350 [K] on Rb_liq_coh.sqw file (classical/symmetric) using 'Frommhold' quantum correction Isotropic_Sqw: Sqw: Generated Rb_liq_coh.sqw coherent Sqw q=[0.1:10 Angs-1] w=[0:101.849 meV] |S|=0.887933 size=[101x10185] sigma=0.66524 [barns] normalization factor S(q,w)*0.477012 (auto) \int q^2 S(q) dq=698.369 Isotropic_Sqw: Sqw: Creating Sigma(Ei=0:1.97327e+07 [meV]) with 100 entries...(Rb_liq_coh.sqw coh) Isotropic_Sqw: Sqw: Generated normalized SW[10185] in range [0:1] Isotropic_Sqw: Sqw: Generated P(Q|w) Isotropic_Sqw: Sqw: Generated lookup tables with 100 entries Detector: Sqw_coh_cl.sqw_I=4426.35 Sqw_coh_cl.sqw_ERR=0.00430292 Sqw_coh_cl.sqw_N=1.02868e+06 "Sqw_coh_cl.sqw" Isotropic_Sqw: Sqw: Physical constants from the S(q,w) Rb_liq_coh.sqw for T=350 [K]. Values are estimates. # De Broglie wavelength LAMBDA=0.100939 [Angs] # Fugacity z=1.05929e-05 (from Egelstaff p32 Eq 2.31) # Chemical potential mu=-0.345501 [eV] (eq. perfect gas) # Isothermal compressibility Chi_T=2.00914e-08 [Pa-1] (Egelstaff p201 Eq 10.21) at q=0.1 [Angs-1] # Isothermal sound velocity c_T=1225.16 [m/s] (Lovesey T1 p210 Eq 5.197) at q=0.1 [Angs-1] # Elastic modulus C11=2962.72 [GPa] (Egelstaff Eq 14.10b p284) [rough estimate] at q=0.1 [Angs-1] Detector: Sqw_coh.gqw_I=1 Sqw_coh.gqw_ERR=9.72115e-07 Sqw_coh.gqw_N=1.02868e+06 "Sqw_coh.gqw" Detector: Sqw_coh.m1_I=71.2446 Sqw_coh.m1_ERR=0.70891 Sqw_coh.m1_N=101 "Sqw_coh.m1" Detector: Sqw_coh.w_l_I=1204.41 Sqw_coh.w_l_ERR=11.9843 Sqw_coh.w_l_N=101 "Sqw_coh.w_l" [n-62-29-12:24767] 9 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [n-62-29-12:24767] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [n-62-29-12:24767] 9 more processes have sent help message help-mpi-btl-openib.txt / error in device init Detector: Sqw_coh.sqw_I=4484.12 Sqw_coh.sqw_ERR=0.00435908 Sqw_coh.sqw_N=1.02868e+06 "Sqw_coh.sqw" Detector: Sqw_coh.w_c_I=601.809 Sqw_coh.w_c_ERR=5.98823 Sqw_coh.w_c_N=101 "Sqw_coh.w_c" Detector: Sqw_coh_cl.sq_I=88.5348 Sqw_coh_cl.sq_ERR=0.880954 Sqw_coh_cl.sq_N=101 "Sqw_coh_cl.sq" Detector: Sqw_coh.gw_I=1 Sqw_coh.gw_ERR=9.81884e-05 Sqw_coh.gw_N=10185 "Sqw_coh.gw" Detector: Sqw_coh.sq_I=89.6902 Sqw_coh.sq_ERR=0.892451 Sqw_coh.sq_N=101 "Sqw_coh.sq" Detector: Sqw_coh.sigma_I=2683.39 Sqw_coh.sigma_ERR=26.9691 Sqw_coh.sigma_N=100 "Sqw_coh.sigma" *** TRACE end *** Save [Test_Sqw] Detector: Sph_mon_I=3.63773e-21 Sph_mon_ERR=1.31101e-24 Sph_mon_N=9.50033e+06 "Sphere.dat" Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Finally [Test_Sqw: 1]. Time: 2 [s] Isotropic_Sqw: Sqw: Scattering fraction=0.000457067 of incoming intensity Single scattering intensity =3.6369e-21 Multiple scattering intensity =8.24263e-25 INFO: Placing instr file copy /zhome/89/0/38697/xTESTS/2022-12-01/McXtrace_CPU_MPICC_KISS_1e7/Test_Sqw/Test_Sqw.instr in dataset 1