1&GLOBAL 2 PROJECT_NAME LJ10_minhop_2 3 PROGRAM_NAME SWARM 4 RUN_TYPE NONE 5 SEED 42 6&END GLOBAL 7 8&SWARM 9 BEHAVIOR GLOBAL_OPT 10 NUMBER_OF_WORKERS 1 11 REPLAY_COMMUNICATION_LOG LJ10_minhop_1.comlog 12 MAX_ITER 100 13 &GLOBAL_OPT 14 E_TARGET -0.028421532 15 METHOD MINIMA_HOPPING 16 &HISTORY 17 ENERGY_PRECISION 1.0e-5 18 FINGERPRINT_PRECISION 1.0e-2 19 &END HISTORY 20 &END GLOBAL_OPT 21&END SWARM 22 23 24&MOTION 25 &PRINT ! IO is expensive, turning everything off 26 &RESTART OFF 27 &END RESTART 28 &RESTART_HISTORY OFF 29 &END RESTART_HISTORY 30 &TRAJECTORY 31 !ADD_LAST NUMERIC 32 &EACH 33 GEO_OPT -1 34 MD -1 35 &END EACH 36 &END TRAJECTORY 37 &END PRINT 38 39 &MD 40 ENSEMBLE NVE 41 STEPS 1000 42 TIMESTEP 0.5 43 44 &VELOCITY_SOFTENING 45 STEPS 20 46 ALPHA 1.0 47 DELTA 0.01 48 &END VELOCITY_SOFTENING 49 50 &PRINT 51 &ENERGY OFF 52 &END ENERGY 53 &CENTER_OF_MASS OFF 54 &END CENTER_OF_MASS 55 &COEFFICIENTS OFF 56 &END COEFFICIENTS 57 &PROGRAM_RUN_INFO OFF 58 &END PROGRAM_RUN_INFO 59 &ROTATIONAL_INFO OFF 60 &END ROTATIONAL_INFO 61 &SHELL_ENERGY OFF 62 &END SHELL_ENERGY 63 &TEMP_KIND OFF 64 &END TEMP_KIND 65 &TEMP_SHELL_KIND OFF 66 &END TEMP_SHELL_KIND 67 FORCE_LAST .TRUE. 68 &END PRINT 69 &END MD 70 71 &GEO_OPT 72 OPTIMIZER BFGS 73 MAX_ITER 300 74 &CG 75 MAX_STEEP_STEPS 3 76 &LINE_SEARCH 77 &GOLD 78 INITIAL_STEP 1.0e-2 79 &END GOLD 80 &END LINE_SEARCH 81 &END CG 82 &BFGS 83 TRUST_RADIUS [angstrom] 0.1 84 USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. 85 &RESTART OFF 86 &END RESTART 87 &END BFGS 88 &PRINT 89 &PROGRAM_RUN_INFO OFF 90 &END PROGRAM_RUN_INFO 91 &END PRINT 92 &END GEO_OPT 93 94&END MOTION 95 96&FORCE_EVAL 97 &PRINT 98 &DISTRIBUTION OFF 99 &END DISTRIBUTION 100 &DISTRIBUTION1D OFF 101 &END DISTRIBUTION1D 102 &DISTRIBUTION2D OFF 103 &END DISTRIBUTION2D 104 &FORCES OFF 105 &END FORCES 106 &GRID_INFORMATION OFF 107 &END GRID_INFORMATION 108 &PROGRAM_RUN_INFO OFF 109 &END PROGRAM_RUN_INFO 110 &STRESS_TENSOR OFF 111 &END STRESS_TENSOR 112 &TOTAL_NUMBERS OFF 113 &END TOTAL_NUMBERS 114 &END PRINT 115 116 117 METHOD FIST 118 &MM 119 &FORCEFIELD 120 &SPLINE 121 R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range 122 EMAX_SPLINE [hartree] 1000 123 EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr 124 EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points 125 &END SPLINE 126 &NONBONDED 127 &LENNARD-JONES 128 atoms X X 129 EPSILON [hartree] 0.001 130 SIGMA 1.0 131 RCUT 25.0 132 &END LENNARD-JONES 133 &END NONBONDED 134 &CHARGE 135 ATOM X 136 CHARGE 0.0 137 &END CHARGE 138 &END FORCEFIELD 139 &NEIGHBOR_LISTS 140 GEO_CHECK OFF 141 &END NEIGHBOR_LISTS 142 &POISSON 143 &EWALD 144 EWALD_TYPE none 145 &END EWALD 146 &END POISSON 147 &PRINT 148 &DERIVATIVES OFF 149 &END DERIVATIVES 150 &DIPOLE OFF 151 &END DIPOLE 152 &EWALD_INFO OFF 153 &END EWALD_INFO 154 &FF_INFO OFF 155 &END FF_INFO 156 &FF_PARAMETER_FILE OFF 157 &END FF_PARAMETER_FILE 158 &ITER_INFO OFF 159 &END ITER_INFO 160 &NEIGHBOR_LISTS OFF 161 &END NEIGHBOR_LISTS 162 &PROGRAM_BANNER OFF 163 &END PROGRAM_BANNER 164 &PROGRAM_RUN_INFO OFF 165 &END PROGRAM_RUN_INFO 166 &SUBCELL OFF 167 &END SUBCELL 168 &END PRINT 169 &END MM 170 &SUBSYS 171 &CELL 172 ABC [angstrom] 50.0 50.0 50.0 173 !PERIODIC NONE 174 &END CELL 175 176 &COORD 177 X 0.4589898422 0.6967471136 1.4966414161 178 X 1.7810159326 0.6241736315 0.2505541610 179 X 0.1800792183 1.4360203812 0.7133104604 180 X 0.6907533252 0.4858379327 0.4287806799 181 X 0.4848961364 -0.3602827169 1.1199932299 182 X 1.4327710668 0.2177870536 1.2319379170 183 X 0.5703803927 1.7787454084 1.7106241277 184 X 1.2561570161 1.2871878862 0.9796453399 185 X -0.2286542076 -0.0595967487 1.9261848287 186 X 0.8736112905 -0.1066199530 2.1423278315 187 &END COORD 188 189 &TOPOLOGY 190 CONNECTIVITY OFF 191 &END TOPOLOGY 192 193 &KIND X 194 ELEMENT H 195 MASS 1.0 196 &END KIND 197 &END SUBSYS 198&END FORCE_EVAL 199 200