| Révision | c013bd08587b4c7e67df1a6d1d50add1d73c0fa3 (tree) |
|---|---|
| l'heure | 2008-11-07 22:03:23 |
| Auteur | iselllo |
| Commiter | iselllo |
I am experiencing a lot of problems in using espresso 2.1 + a tabulated
interaction. This looks to be working, but I am still checking amd
testing it. It is an old configuration file of mine, which seems to do
just what I need.
C-codes/myconfig.h (diff)| @@ -25,25 +25,6 @@ | ||
| 25 | 25 | /* general core features */ |
| 26 | 26 | /**********************************************************************/ |
| 27 | 27 | |
| 28 | -// #define PARTIAL_PERIODIC | |
| 29 | -// #define ELECTROSTATICS | |
| 30 | -// // #define ROTATION | |
| 31 | -// #define DIPOLES | |
| 32 | -// #define EXTERNAL_FORCES | |
| 33 | -// #define CONSTRAINTS | |
| 34 | -// #define MASS | |
| 35 | -// #define EXCLUSIONS | |
| 36 | -// #define COMFORCE | |
| 37 | -// #define COMFIXED | |
| 38 | -// #define MOLFORCES | |
| 39 | -// #define BOND_CONSTRAINT | |
| 40 | -// #define MODES | |
| 41 | -// #define BOND_VIRTUAL | |
| 42 | -// #define VIRTUAL_SITES | |
| 43 | -// #define ADRESS | |
| 44 | - | |
| 45 | - | |
| 46 | - | |
| 47 | 28 | #define PARTIAL_PERIODIC |
| 48 | 29 | #define ELECTROSTATICS |
| 49 | 30 | /* #define ROTATION */ |
| @@ -57,21 +38,13 @@ | ||
| 57 | 38 | #define BOND_CONSTRAINT |
| 58 | 39 | #define MODES |
| 59 | 40 | |
| 60 | - | |
| 61 | 41 | /**********************************************************************/ |
| 62 | 42 | /* integrator features */ |
| 63 | 43 | /**********************************************************************/ |
| 64 | 44 | |
| 65 | 45 | #define NEMD |
| 66 | - #define NPT | |
| 46 | + #define NPT | |
| 67 | 47 | #define DPD |
| 68 | - #define TRANS_DPD | |
| 69 | - | |
| 70 | -/*Note: Activate ONLY ONE dpd mass out of the following! */ | |
| 71 | - #define DPD_MASS_RED | |
| 72 | -/* #define DPD_MASS_LIN */ | |
| 73 | - | |
| 74 | -// #define LB */ | |
| 75 | 48 | |
| 76 | 49 | /**********************************************************************/ |
| 77 | 50 | /* interactions */ |
| @@ -79,55 +52,45 @@ | ||
| 79 | 52 | |
| 80 | 53 | #define TABULATED |
| 81 | 54 | #define LENNARD_JONES |
| 82 | - #define LENNARD_JONES_GENERIC | |
| 83 | - #define SMOOTH_STEP | |
| 55 | + #define SMOOTH_STEP | |
| 84 | 56 | #define BMHTF_NACL |
| 85 | - #define LJ_WARN_WHEN_CLOSE | |
| 57 | +#define LJ_WARN_WHEN_CLOSE | |
| 86 | 58 | #define MORSE |
| 87 | 59 | #define LJCOS |
| 88 | 60 | #define LJCOS2 |
| 89 | - #define LJ_ANGLE | |
| 90 | 61 | #define BUCKINGHAM |
| 91 | - #define SOFT_SPHERE | |
| 92 | - #define INTER_DPD | |
| 93 | - #define INTER_RF | |
| 94 | - #define MOL_CUT | |
| 95 | -#define INTER_DPD | |
| 96 | - #define NO_INTRA_NB | |
| 62 | + #define SOFT_SPHERE | |
| 97 | 63 | |
| 98 | 64 | /* Note: Activate ONLY ONE bonded angle potential out of the following! */ |
| 99 | 65 | /* #define BOND_ANGLE_HARMONIC */ |
| 100 | -#define BOND_ANGLE_COSINE | |
| 101 | -// #define BOND_ANGLE_COSSQUARE | |
| 102 | - | |
| 103 | -/* activate the old dihedral form. Only uncomment this if you need | |
| 104 | - to run old code using the previous phase definition. */ | |
| 105 | -/* #define OLD_DIHEDRAL */ | |
| 66 | + #define BOND_ANGLE_COSINE | |
| 67 | +/* #define BOND_ANGLE_COSSQUARE */ | |
| 106 | 68 | |
| 107 | 69 | /**********************************************************************/ |
| 108 | 70 | /* debugging */ |
| 109 | 71 | /**********************************************************************/ |
| 110 | 72 | |
| 111 | -/* #define ADDITIONAL_CHECKS */ | |
| 73 | +/* #define ADDITIONAL_CHECKS | |
| 112 | 74 | |
| 113 | -/* #define COMM_DEBUG */ | |
| 114 | -/* #define EVENT_DEBUG */ | |
| 115 | -/* #define INTEG_DEBUG */ | |
| 116 | -/* #define CELL_DEBUG */ | |
| 117 | -/* #define GHOST_DEBUG */ | |
| 118 | -/* #define LATTICE_DEBUG */ | |
| 119 | -/* #define HALO_DEBUG */ | |
| 120 | -/* #define GRID_DEBUG */ | |
| 121 | -/* #define VERLET_DEBUG */ | |
| 122 | -/* #define PARTICLE_DEBUG */ | |
| 123 | -/* #define P3M_DEBUG */ | |
| 124 | -/* #define EWALD_DEBUG */ | |
| 125 | -/* #define FFT_DEBUG */ | |
| 126 | -/* #define RANDOM_DEBUG */ | |
| 127 | -/* #define FORCE_DEBUG */ | |
| 128 | -/* #define THERMO_DEBUG */ | |
| 129 | -/* #define LJ_DEBUG */ | |
| 130 | -/* #define MORSE_DEBUG */ | |
| 75 | + #define COMM_DEBUG | |
| 76 | + #define EVENT_DEBUG | |
| 77 | +#define INTEG_DEBUG | |
| 78 | + #define CELL_DEBUG | |
| 79 | + #define GHOST_DEBUG | |
| 80 | + #define LATTICE_DEBUG | |
| 81 | + #define HALO_DEBUG | |
| 82 | + #define GRID_DEBUG | |
| 83 | + #define VERLET_DEBUG | |
| 84 | + #define PARTICLE_DEBUG | |
| 85 | + #define P3M_DEBUG | |
| 86 | + #define EWALD_DEBUG | |
| 87 | + #define FFT_DEBUG | |
| 88 | + #define RANDOM_DEBUG | |
| 89 | + #define FORCE_DEBUG | |
| 90 | + #define THERMO_DEBUG | |
| 91 | + #define LJ_DEBUG | |
| 92 | + #define MORSE_DEBUG */ | |
| 93 | + | |
| 131 | 94 | /* #define ESR_DEBUG */ |
| 132 | 95 | /* #define ESK_DEBUG */ |
| 133 | 96 | /* #define FENE_DEBUG */ |
| @@ -136,15 +99,10 @@ | ||
| 136 | 99 | /* #define STAT_DEBUG */ |
| 137 | 100 | /* #define POLY_DEBUG */ |
| 138 | 101 | /* #define MOLFORCES_DEBUG */ |
| 139 | -/* #define PTENSOR_DEBUG*/ | |
| 140 | 102 | /* #define MEM_DEBUG */ |
| 141 | 103 | /* #define MAGGS_DEBUG */ |
| 142 | -/* #define LB_DEBUG */ | |
| 143 | -/* #define VIRTUAL_SITES_DEBUG */ | |
| 144 | 104 | |
| 145 | 105 | /* #define ASYNC_BARRIER */ |
| 146 | 106 | |
| 147 | 107 | /* #define MPI_CORE */ |
| 148 | 108 | /* #define FORCE_CORE */ |
| 149 | - | |
| 150 | -/* #define OLD_RW_VERSION*/ |
Fork