loading system configuration loading override configuration from /home/nexmap/pkwi/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace-1.x_CPU_MPICC/mccode_config.json INFO: Using directory: "4" INFO: Using existing c-file: ./Test_SAXS.c INFO: Using existing binary: ./Test_SAXS.out INFO: === Simulation 'Test_SAXS' (/home/nexmap/pkwi/xTESTS/2022-12-01/McXtrace-1.x_CPU_MPICC_5e7/Test_SAXS/Test_SAXS.instr): running on 16 nodes (master is 'elearn1.fysik.dtu.dk', MPI version 3.1). [Test_SAXS] Initialize Initializing protein structure... [Test_SAXS] Initialize 3v03.pdb PDB file located... Initializing protein structure... 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... [Test_SAXS] Initialize Initializing protein structure... 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... [Test_SAXS] Initialize Initializing protein structure... [Test_SAXS] Initialize Initializing protein structure... 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... 3v03.pdb PDB file located... 3v03.pdb PDB file located... 3v03.pdb PDB file located... 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... [Test_SAXS] Initialize 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... [Test_SAXS] Initialize Initializing protein structure... Initializing protein structure... [Test_SAXS] Initialize 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... 3v03.pdb PDB file located... 3v03.pdb PDB file located... Initializing protein structure... 3v03.pdb PDB file located... 3v03.pdb PDB file located... [Test_SAXS] Initialize Initializing protein structure... 3v03.pdb PDB file located... Calculating scattering from 1160 residues... Creating protein structure... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Creating protein structure... Creating protein structure... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Creating protein structure... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Creating protein structure... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Creating protein structure... Calculating scattering from 1160 residues... Creating protein structure... Creating protein structure... Creating protein structure... Creating protein structure... Creating protein structure... Creating protein structure... Creating protein structure... Calculating scattering from 1160 residues... Creating protein structure... Calculating scattering from 1160 residues... Calculating scattering from 1160 residues... Creating protein structure... Creating protein structure... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializing protein structure... 6lyz.pdb PDB file located... Initializing protein structure... 6lyz.pdb PDB file located... Initializing protein structure... Initializing protein structure... 6lyz.pdb PDB file located... 6lyz.pdb PDB file located... Initializing protein structure... 6lyz.pdb PDB file located... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Initializing protein structure... 6lyz.pdb PDB file located... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Computing scattering from protein... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Computing scattering from protein... Initializing protein structure... 6lyz.pdb PDB file located... Computing scattering from protein... Computing scattering from protein... Computing scattering from protein... Initializing protein structure... 6lyz.pdb PDB file located... Computing scattering from protein... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Computing scattering from protein... Initializing protein structure... 6lyz.pdb PDB file located... Initializing protein structure... 6lyz.pdb PDB file located... Initializing protein structure... 6lyz.pdb PDB file located... Computing scattering from protein... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Computing scattering from protein... Computing scattering from protein... Computing scattering from protein... Initializing protein structure... 6lyz.pdb PDB file located... Initializing protein structure... 6lyz.pdb PDB file located... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Initializing protein structure... 6lyz.pdb PDB file located... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Computing scattering from protein... Initializing protein structure... 6lyz.pdb PDB file located... Computing scattering from protein... Computing scattering from protein... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Initializing protein structure... 6lyz.pdb PDB file located... Computing scattering from protein... Calculating scattering from 129 residues... Initializing arrays... Creating protein structure... Computing scattering from protein... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Initializations complete... Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Save [Test_SAXS] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Finally [Test_SAXS: 4]. Time: 3 [s] Detector: Monitor_I=3.24367e-16 Monitor_ERR=2.37912e-19 Monitor_N=1.47219e+07 "PSDMonitor.dat" Finally [Test_SAXS: 4]. Time: 3 [s] Detector: QMonitor_I=5.24039e-12 QMonitor_ERR=7.88998e-15 QMonitor_N=2.27728e+07 "RDetector.dat" Detector: QMonitor_I=2.12674e-11 QMonitor_ERR=3.20658e-14 QMonitor_N=2.27728e+07 "QDetector.dat" Finally [Test_SAXS: 4]. Time: 3 [s] INFO: Placing instr file copy /home/nexmap/pkwi/xTESTS/2022-12-01/McXtrace-1.x_CPU_MPICC_5e7/Test_SAXS/Test_SAXS.instr in dataset 4