******************************************************************************** ______ __ / ____/___ _______________ _____ ____/ /________ _ / / / __ `/ ___/ ___/ __ `/ __ \/ __ / ___/ __ `/ / /___/ /_/ (__ |__ ) /_/ / / / / /_/ / / / /_/ / \____/\__,_/____/____/\__,_/_/ /_/\__,_/_/ \__,_/ ******************************************************************************** **********************************Log File************************************** ******************************************************************************** For any published work that uses Cassandra, cite the following reference: Shah JK, Marin‐Rimoldi E, Mullen RG, Keene BP, Khan S, Paluch AS, Rai N, Romanielo LL, Rosch TW, Yoo B, Maginn EJ. Cassandra: An open source Monte Carlo package for molecular simulation. Journal of Computational Chemistry. 2017, 38, 1727–1739. http://dx.doi.org/10.1002/jcc.24807 Run info ******************************************************************************** version: Cassandra Version 1.2.2 20200326 inputfile: gcmc_equil.inp name of run: mu-45-5_run_gcmc_equil date (mm/dd/yyyy): 06/04/2020 time: 21:19:39 machine: bitz-desktop ******************************************************************************** Verbose log ******************************************************************************** Normal output to logfile ******************************************************************************** Simulation type ******************************************************************************** GCMC ******************************************************************************** Copy input file ******************************************************************************** # Run_Name mu-45-5_run_gcmc_equil # Sim_Type GCMC # Nbr_Species 1 # VDW_Style LJ cut_tail 12.0 # Charge_Style coul Ewald 12.0 1E-5 # Intra_Scaling 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 # Mixing_Rule LB # Seed_Info 28553125 8615763 # Pair_Energy true # Rcutoff_Low 0.8 # Molecule_Files waterSPCE.mcf 5000 # Box_Info 1 orthogonal 25. 42.613696 25. # Temperature_Info 300. # Pressure_Info 1.0 # Chemical_Potential_Info -45.5 # Move_Probability_Info # Prob_Translation 0.4 1. # Prob_Rotation 0.4 20. # Prob_Insertion 0.1 cbmc # Prob_Deletion 0.1 # Done_Probability_Info # Start_Type checkpoint mu-45-5_run_gcmc_therm.chk # Run_Type Production 10000 # Average_Info 1 # Simulation_Length_Info Units steps Prop_Freq 5000 Coord_Freq 500000 Run 100000000 # Property_Info 1 Energy_Total Pressure Volume Nmols Density mass_density # Fragment_Files spce.dat 1 # CBMC_Info kappa_ins 24 kappa_dih 12 rcut_cbmc 7.0 END ******************************************************************************** Number of species ******************************************************************************** 1 ******************************************************************************** Box info ******************************************************************************** Number of simulation boxes 1 Box 1 is ORTHORHOMBIC X dimension : 25.0000 Angstrom Y dimension : 42.6137 Angstrom Z dimension : 25.0000 Angstrom Cell basis vector lengths in A, 25.0000 42.6137 25.0000 Cosine of angles alpha, beta, gamma 0.0000 0.0000 0.0000 Distance between box faces 25.0000 42.6137 25.0000 Box volume, A^3 26633.5600 ******************************************************************************** Pair style ******************************************************************************** VDW style used is: LJ in box: 1 VDW sum style is: cut_tail in box: 1 rcut = 12.000 Angstrom Charge style in box 1 is coul Charge sum style is Ewald in box: 1 Ewald real space cutoff is 12.000 Angstroms. Ewald real space parameter is 0.283 inverse Angstroms Ewald reciprocal cutoff is 1.9188 inverse Angstroms Pair interaction energy array storage enabled Lorentz-Berthelot mixing rule specified ******************************************************************************** Molecule info ******************************************************************************** Reading molecular connectivity information Species: 1 Molecular connectivity file: waterSPCE.mcf 3 atom(s) specified. 2 bond(s) specified. 1 angle(s) specified. 0 dihedral(s) specified. 1 fragment(s) specified. 0 improper(s) specified. 0 fragment bond(s) specified. Species Max molecules ------- ------------- 1 5000 Species 1 ------------------------------------------------------------------------------- Atom parameters read Bond parameters read Angle parameters read Dihedral parameters read Improper parameters read Section "# Intra_Scaling" missing from mcf, will look in input file Intra molecule scaling factors for species 1 VDW 1-2 scaling factor 0.000 VDW 1-3 scaling factor 0.000 VDW 1-4 scaling factor 0.000 VDW 1-N scaling factor 1.000 Coulomb 1-2 scaling factor 0.000 Coulomb 1-3 scaling factor 0.000 Coulomb 1-4 scaling factor 0.000 Coulomb 1-N scaling factor 1.000 Total number of atoms in fragment 1 is 3 Fragment info read Fragment file for fragment 1 is spce.dat ------------------------------------------------------------------------------- Fragment coord info ------------------------------------------------------------------------------- library_coords array successfully allocated Finished loading fragment coordinates from spce.dat ------------------------------------------------------------------------------- ******************************************************************************** Start type ******************************************************************************** Starting configuration will be read from checkpoint file ************ERROR************ An error in the input line 91 of input file. This error occurred in subroutine Get_Start_Type on step 0. Fatal Error. Stopping program.