| : Starting Initialization |
| |
| |
| Mini-Application Name : CoMD-serial |
| Mini-Application Version : 1.1 |
| Platform: |
| hostname: test-suite |
| kernel name: 'test-suite' |
| kernel release: 'test-suite' |
| processor: 'test-suite' |
| Build: |
| CC: 'test-suite' |
| compiler version: 'test-suite' |
| CFLAGS: '-std=c99 -DDOUBLE' |
| LDFLAGS: '-lm' |
| using MPI: false |
| Threading: none |
| Double Precision: true |
| Run Date/Time: |
| |
| Command Line Parameters: |
| doeam: 1 |
| potDir: . |
| potName: Cu_u6.eam |
| potType: funcfl |
| nx: 10 |
| ny: 10 |
| nz: 10 |
| xproc: 1 |
| yproc: 1 |
| zproc: 1 |
| Lattice constant: -1 Angstroms |
| nSteps: 100 |
| printRate: 10 |
| Time step: 1 fs |
| Initial Temperature: 600 K |
| Initial Delta: 0 Angstroms |
| |
| Simulation data: |
| Total atoms : 4000 |
| Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ] |
| Max global bounds : [ 36.1500000000, 36.1500000000, 36.1500000000 ] |
| |
| Decomposition data: |
| Processors : 1, 1, 1 |
| Local boxes : 7, 7, 7 = 343 |
| Box size : [ 5.1642857143, 5.1642857143, 5.1642857143 ] |
| Box factor : [ 1.0432900433, 1.0432900433, 1.0432900433 ] |
| Max Link Cell Occupancy: 14 of 64 |
| |
| Potential data: |
| Potential type : EAM |
| Species name : Cu |
| Atomic number : 29 |
| Mass : 63.55 amu |
| Lattice type : FCC |
| Lattice spacing : 3.615 Angstroms |
| Cutoff : 4.95 Angstroms |
| |
| Memory data: |
| Intrinsic atom footprint = 88 B/atom |
| Total atom footprint = 0.336 MB ( 0.34 MB/node) |
| Link cell atom footprint = 1.842 MB/node |
| Link cell atom footprint = 3.916 MB/node (including halo cell data |
| |
| |
| Initial energy : -3.460523233088, atom count : 4000 |
| |
| : Initialization Finished |
| |
| : Starting simulation |
| |
| # Performance |
| # Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms |
| 0 0.00 -3.460523233088 -3.538079224688 0.077555991600 600.0000 0.0000 4000 |
| 10 10.00 -3.460522591854 -3.529960109661 0.069437517806 537.1927 0.0000 4000 |
| 20 20.00 -3.460524196370 -3.509840489408 0.049316293038 381.5279 0.0000 4000 |
| 30 30.00 -3.460527804962 -3.488665662974 0.028137858012 217.6842 0.0000 4000 |
| 40 40.00 -3.460532043042 -3.477611644844 0.017079601802 132.1337 0.0000 4000 |
| 50 50.00 -3.460536332237 -3.479795957699 0.019259625462 148.9991 0.0000 4000 |
| 60 60.00 -3.460538324455 -3.488980357513 0.028442033059 220.0374 0.0000 4000 |
| 70 70.00 -3.460537014134 -3.496718290600 0.036181276467 279.9109 0.0000 4000 |
| 80 80.00 -3.460534287349 -3.499004390616 0.038470103268 297.6180 0.0000 4000 |
| 90 90.00 -3.460531717488 -3.497316540132 0.036784822643 284.5801 0.0000 4000 |
| 100 100.00 -3.460530357326 -3.495731031242 0.035200673916 272.3246 0.0000 4000 |
| : Ending simulation |
| |
| |
| |
| Simulation Validation: |
| Initial energy : -3.460523233088 |
| Final energy : -3.460530357326 |
| eFinal/eInitial : 1.000002 |
| Final atom count : 4000, no atoms lost |
| : CoMD Ending |
| |
| exit 0 |
