INFO: Using directory: "1"
INFO: Using existing c-file: ./Test_Sqw.c
INFO: Using existing binary: ./Test_Sqw.out
INFO: ===
Simulation 'Test_Sqw' (Test_Sqw.instr): running on 16 nodes (master is 'elearn1.fysik.dtu.dk', MPI version 3.1).
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[Test_Sqw] Initialize
[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]
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Rb_liq_coh.sqw' (Table_Read_Offset)
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Rb_liq_coh.sqw' (Table_Read_Offset)
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Rb_liq_coh.sqw' (Table_Read_Offset)
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Rb_liq_coh.sqw' (Table_Read_Offset)
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"
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]
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Finally [Test_Sqw: 1]. Time: 1 [s]
Detector: Sph_mon_I=3.6382e-21 Sph_mon_ERR=1.3111e-24 Sph_mon_N=9.50089e+06 "Sphere.dat"
Finally [Test_Sqw: 1]. Time: 1 [s]
Isotropic_Sqw: Sqw: Scattering fraction=0.000457067 of incoming intensity
Single scattering intensity =3.63738e-21
Multiple scattering intensity =8.2378e-25
INFO: Placing instr file copy Test_Sqw.instr in dataset 1
INFO: Placing generated c-code copy Test_Sqw.c in dataset 1