INFO: Using directory: "2" INFO: Using existing c-file: ./templateLaue.c INFO: Using existing binary: ./templateLaue.out WARNING: Ignoring invalid parameter: "templateLaue" INFO: === Simulation 'templateLaue' (/home/nexmap/pkwi/TESTS/2024-06-17/mcstas-3.x-dev_Linux/templateLaue/templateLaue.instr): running on 16 nodes (master is 'elearn1.fysik.dtu.dk', MPI version 3.1). [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize Opening input file '/home/nexmap/pkwi/McStas/mcstas/3.x-dev/data/leucine.lau' (Table_Read_Offset) [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [templateLaue] Initialize [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 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 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 Mode: lengths and angles 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 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: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Mode: lengths and angles Mode: lengths and angles 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: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 Single_crystal: leucine.lau structure a=14.66 b=5.324 c=9.606 aa=90 bb=94.06 cc=90 V0=747.865 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 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 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 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 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 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 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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: 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] a = [0 5.324 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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: 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 3.26001e-16] b = [0 0 14.66] a = [0 5.324 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] 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 3.26001e-16] b = [0 0 14.66] c = [9.58189 6.29843e-16 -0.680115] Reciprocal space lattice orientation: a* = [-7.75752e-17 1.18016 0] b* = [0.0304212 -2.62438e-17 0.428594] c* = [0.655735 0 0] Trace ETA (16 MPI processes) 11 [s] 99 % *** TRACE end *** Save [templateLaue] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Detector: det_I=4.39754e+08 det_ERR=64065.1 det_N=4.73242e+07 "psd.dat" Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] Finally [templateLaue: 2]. Time: 11 [s] INFO: Placing instr file copy /home/nexmap/pkwi/TESTS/2024-06-17/mcstas-3.x-dev_Linux/templateLaue/templateLaue.instr in dataset 2