&GLOBAL
   PROJECT_NAME LJ10_minhop_1
   PROGRAM_NAME SWARM
   RUN_TYPE NONE
   SEED 42
&END GLOBAL

&SWARM
   BEHAVIOR GLOBAL_OPT
   NUMBER_OF_WORKERS 1 
   MAX_ITER 5
   &GLOBAL_OPT
     E_TARGET -0.028421532
     METHOD MINIMA_HOPPING
	 &HISTORY
	   ENERGY_PRECISION 1.0e-5
	   FINGERPRINT_PRECISION 1.0e-2
	 &END HISTORY
   &END GLOBAL_OPT
&END SWARM


&MOTION
  &PRINT  ! IO is expensive, turning everything off
    &RESTART OFF
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &TRAJECTORY
     !ADD_LAST NUMERIC
      &EACH
        GEO_OPT -1
        MD -1
      &END EACH
    &END TRAJECTORY
  &END PRINT

  &MD
    ENSEMBLE NVE
    STEPS 1000
    TIMESTEP 0.5

    &VELOCITY_SOFTENING
      STEPS 20
	  ALPHA 1.0
	  DELTA 0.01
    &END VELOCITY_SOFTENING

    &PRINT
      &ENERGY OFF
      &END ENERGY
      &CENTER_OF_MASS OFF
      &END CENTER_OF_MASS
      &COEFFICIENTS OFF
      &END COEFFICIENTS
      &PROGRAM_RUN_INFO OFF
      &END PROGRAM_RUN_INFO
      &ROTATIONAL_INFO OFF
      &END ROTATIONAL_INFO
      &SHELL_ENERGY OFF
      &END SHELL_ENERGY
      &TEMP_KIND OFF
      &END TEMP_KIND
      &TEMP_SHELL_KIND OFF
      &END TEMP_SHELL_KIND
      FORCE_LAST .TRUE.
    &END PRINT
  &END MD

  &GEO_OPT
    OPTIMIZER BFGS
	MAX_ITER 300
	&CG
	  MAX_STEEP_STEPS 3
	  &LINE_SEARCH
	    &GOLD
		  INITIAL_STEP 1.0e-2
		&END GOLD
	  &END LINE_SEARCH
	&END CG
    &BFGS
     TRUST_RADIUS [angstrom] 0.1
     USE_RAT_FUN_OPT  ! otherwise LJ particle sth. get too close.
     &RESTART OFF
     &END RESTART
    &END BFGS
    &PRINT
      &PROGRAM_RUN_INFO OFF
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END GEO_OPT

&END MOTION

&FORCE_EVAL
 &PRINT
    &DISTRIBUTION OFF
    &END DISTRIBUTION
    &DISTRIBUTION1D OFF
    &END DISTRIBUTION1D
    &DISTRIBUTION2D OFF
    &END DISTRIBUTION2D
    &FORCES OFF
    &END FORCES
    &GRID_INFORMATION OFF
    &END GRID_INFORMATION
    &PROGRAM_RUN_INFO OFF
    &END PROGRAM_RUN_INFO
    &STRESS_TENSOR OFF
    &END STRESS_TENSOR
    &TOTAL_NUMBERS OFF
    &END TOTAL_NUMBERS
  &END PRINT


  METHOD FIST
  &MM
    &FORCEFIELD
     &SPLINE
        R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range
        EMAX_SPLINE   [hartree]  1000
        EMAX_ACCURACY [hartree]  1000  ! yields r_min = 0.66 bohr
        EPS_SPLINE    [hartree] 1.0E-10   ! yields 1698 spline points
     &END SPLINE
      &NONBONDED
        &LENNARD-JONES
          atoms X X
          EPSILON [hartree] 0.001
          SIGMA 1.0
          RCUT 25.0
        &END LENNARD-JONES
      &END NONBONDED
      &CHARGE
        ATOM X
        CHARGE 0.0
      &END CHARGE
    &END FORCEFIELD
    &NEIGHBOR_LISTS
      GEO_CHECK OFF
    &END NEIGHBOR_LISTS
    &POISSON
      &EWALD
        EWALD_TYPE none
      &END EWALD
    &END POISSON
    &PRINT
      &DERIVATIVES OFF
      &END DERIVATIVES
      &DIPOLE OFF
      &END DIPOLE
      &EWALD_INFO OFF
      &END EWALD_INFO
      &FF_INFO OFF
      &END FF_INFO
      &FF_PARAMETER_FILE OFF
      &END FF_PARAMETER_FILE
      &ITER_INFO OFF
      &END ITER_INFO
      &NEIGHBOR_LISTS OFF
      &END NEIGHBOR_LISTS
      &PROGRAM_BANNER OFF
      &END PROGRAM_BANNER
      &PROGRAM_RUN_INFO OFF
      &END PROGRAM_RUN_INFO
      &SUBCELL OFF
      &END SUBCELL
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
    ABC [angstrom] 50.0 50.0 50.0
      !PERIODIC NONE
   &END CELL

   &COORD
   X         0.4589898422        0.6967471136        1.4966414161
   X         1.7810159326        0.6241736315        0.2505541610
   X         0.1800792183        1.4360203812        0.7133104604
   X         0.6907533252        0.4858379327        0.4287806799
   X         0.4848961364       -0.3602827169        1.1199932299
   X         1.4327710668        0.2177870536        1.2319379170
   X         0.5703803927        1.7787454084        1.7106241277
   X         1.2561570161        1.2871878862        0.9796453399
   X        -0.2286542076       -0.0595967487        1.9261848287
   X         0.8736112905       -0.1066199530        2.1423278315
  &END COORD

    &TOPOLOGY
      CONNECTIVITY OFF
    &END TOPOLOGY

     &KIND X
        ELEMENT H
        MASS 1.0
     &END KIND
  &END SUBSYS
&END FORCE_EVAL

