INFO: Using directory: "2" INFO: Using existing c-file: templateLaue.c INFO: Using existing binary: templateLaue.exe WARNING: Ignoring invalid parameter: "templateLaue" INFO: === Simulation 'templateLaue' (C:\\Users\\pkwi\\mcstas-test\\20240617_1004_11\\mcstas-3.4.49_Windows\\templateLaue\\templateLaue.instr): running on 6 nodes (master is 'DTU-CZC004CRBZ.win.dtu.dk', MPI version 2.0). [templateLaue] Initialize Opening input file 'C:\mcstas-3.4.49\lib/data/leucine.lau' (Table_Read_Offset) Mode: lengths and angles Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: sample: Read 4912 reflections from file 'leucine.lau' Single_crystal: sample: Vc=747.865 [Angs] sigma_abs=25.024 [barn] sigma_inc=4175.6 [barn] reflections=leucine.lau Direct space lattice orientation: a = [0 5.324 3.2599e-016] b = [0 0 14.66] c = [9.58189 6.29822e-016 -0.680115] Reciprocal space lattice orientation: a* = [-7.75726e-017 1.18016 0] b* = [0.0304212 -2.62429e-017 0.428594] c* = [0.655735 0 0] [templateLaue] Initialize Mode: lengths and angles Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: sample: Read 4912 reflections from file 'leucine.lau' Single_crystal: sample: Vc=747.865 [Angs] sigma_abs=25.024 [barn] sigma_inc=4175.6 [barn] reflections=leucine.lau Direct space lattice orientation: a = [0 5.324 3.2599e-016] b = [0 0 14.66] c = [9.58189 6.29822e-016 -0.680115] Reciprocal space lattice orientation: a* = [-7.75726e-017 1.18016 0] b* = [0.0304212 -2.62429e-017 0.428594] c* = [0.655735 0 0] [templateLaue] Initialize Mode: lengths and angles Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: sample: Read 4912 reflections from file 'leucine.lau' Single_crystal: sample: Vc=747.865 [Angs] sigma_abs=25.024 [barn] sigma_inc=4175.6 [barn] reflections=leucine.lau Direct space lattice orientation: a = [0 5.324 3.2599e-016] b = [0 0 14.66] c = [9.58189 6.29822e-016 -0.680115] Reciprocal space lattice orientation: a* = [-7.75726e-017 1.18016 0] b* = [0.0304212 -2.62429e-017 0.428594] c* = [0.655735 0 0] [templateLaue] Initialize Mode: lengths and angles Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: sample: Read 4912 reflections from file 'leucine.lau' Single_crystal: sample: Vc=747.865 [Angs] sigma_abs=25.024 [barn] sigma_inc=4175.6 [barn] reflections=leucine.lau Direct space lattice orientation: a = [0 5.324 3.2599e-016] b = [0 0 14.66] c = [9.58189 6.29822e-016 -0.680115] Reciprocal space lattice orientation: a* = [-7.75726e-017 1.18016 0] b* = [0.0304212 -2.62429e-017 0.428594] c* = [0.655735 0 0] [templateLaue] Initialize Mode: lengths and angles Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: sample: Read 4912 reflections from file 'leucine.lau' Single_crystal: sample: Vc=747.865 [Angs] sigma_abs=25.024 [barn] sigma_inc=4175.6 [barn] reflections=leucine.lau Direct space lattice orientation: a = [0 5.324 3.2599e-016] b = [0 0 14.66] c = [9.58189 6.29822e-016 -0.680115] Reciprocal space lattice orientation: a* = [-7.75726e-017 1.18016 0] b* = [0.0304212 -2.62429e-017 0.428594] c* = [0.655735 0 0] [templateLaue] Initialize Mode: lengths and angles Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: sample: Read 4912 reflections from file 'leucine.lau' Single_crystal: sample: Vc=747.865 [Angs] sigma_abs=25.024 [barn] sigma_inc=4175.6 [barn] reflections=leucine.lau Direct space lattice orientation: a = [0 5.324 3.2599e-016] b = [0 0 14.66] c = [9.58189 6.29822e-016 -0.680115] Reciprocal space lattice orientation: a* = [-7.75726e-017 1.18016 0] b* = [0.0304212 -2.62429e-017 0.428594] c* = [0.655735 0 0] Finally [templateLaue: 2]. Time: 3 [s] *** TRACE end *** Save [templateLaue] Detector: det_I=4.39708e+008 det_ERR=202577 det_N=4.73203e+006 "psd.dat" Finally [templateLaue: 2]. Time: 3 [s] Finally [templateLaue: 2]. Time: 3 [s] Finally [templateLaue: 2]. Time: 3 [s] Finally [templateLaue: 2]. Time: 3 [s] Finally [templateLaue: 2]. Time: 3 [s] INFO: Placing instr file copy C:\\Users\\pkwi\\mcstas-test\\20240617_1004_11\\mcstas-3.4.49_Windows\\templateLaue\\templateLaue.instr in dataset 2