| 1 |
gezelter |
1490 |
#include <math.h> |
| 2 |
|
|
|
| 3 |
tim |
1492 |
#include "math/MatVec3.h" |
| 4 |
|
|
#include "primitives/Atom.hpp" |
| 5 |
|
|
#include "primitives/SRI.hpp" |
| 6 |
|
|
#include "primitives/AbstractClasses.hpp" |
| 7 |
|
|
#include "brains/SimInfo.hpp" |
| 8 |
|
|
#include "UseTheForce/ForceFields.hpp" |
| 9 |
|
|
#include "brains/Thermo.hpp" |
| 10 |
|
|
#include "io/ReadWrite.hpp" |
| 11 |
|
|
#include "integrators/Integrator.hpp" |
| 12 |
|
|
#include "utils/simError.h" |
| 13 |
gezelter |
1490 |
|
| 14 |
|
|
#ifdef IS_MPI |
| 15 |
tim |
1492 |
#include "brains/mpiSimulation.hpp" |
| 16 |
gezelter |
1490 |
#endif |
| 17 |
|
|
|
| 18 |
|
|
// Basic non-isotropic thermostating and barostating via the Melchionna |
| 19 |
|
|
// modification of the Hoover algorithm: |
| 20 |
|
|
// |
| 21 |
|
|
// Melchionna, S., Ciccotti, G., and Holian, B. L., 1993, |
| 22 |
|
|
// Molec. Phys., 78, 533. |
| 23 |
|
|
// |
| 24 |
|
|
// and |
| 25 |
|
|
// |
| 26 |
|
|
// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
| 27 |
|
|
|
| 28 |
|
|
template<typename T> NPTf<T>::NPTf ( SimInfo *theInfo, ForceFields* the_ff): |
| 29 |
|
|
T( theInfo, the_ff ) |
| 30 |
|
|
{ |
| 31 |
|
|
GenericData* data; |
| 32 |
tim |
1625 |
DoubleVectorGenericData * etaValue; |
| 33 |
gezelter |
1490 |
int i,j; |
| 34 |
|
|
|
| 35 |
|
|
for(i = 0; i < 3; i++){ |
| 36 |
|
|
for (j = 0; j < 3; j++){ |
| 37 |
|
|
|
| 38 |
|
|
eta[i][j] = 0.0; |
| 39 |
|
|
oldEta[i][j] = 0.0; |
| 40 |
|
|
} |
| 41 |
|
|
} |
| 42 |
|
|
|
| 43 |
|
|
|
| 44 |
|
|
if( theInfo->useInitXSstate ){ |
| 45 |
|
|
// retrieve eta array from simInfo if it exists |
| 46 |
tim |
1701 |
data = info->getPropertyByName(ETAVALUE_ID); |
| 47 |
gezelter |
1490 |
if(data){ |
| 48 |
tim |
1625 |
etaValue = dynamic_cast<DoubleVectorGenericData*>(data); |
| 49 |
gezelter |
1490 |
|
| 50 |
|
|
if(etaValue){ |
| 51 |
|
|
|
| 52 |
|
|
for(i = 0; i < 3; i++){ |
| 53 |
|
|
for (j = 0; j < 3; j++){ |
| 54 |
tim |
1625 |
eta[i][j] = (*etaValue)[3*i+j]; |
| 55 |
gezelter |
1490 |
oldEta[i][j] = eta[i][j]; |
| 56 |
|
|
} |
| 57 |
|
|
} |
| 58 |
|
|
} |
| 59 |
|
|
} |
| 60 |
|
|
} |
| 61 |
|
|
|
| 62 |
|
|
} |
| 63 |
|
|
|
| 64 |
|
|
template<typename T> NPTf<T>::~NPTf() { |
| 65 |
|
|
|
| 66 |
|
|
// empty for now |
| 67 |
|
|
} |
| 68 |
|
|
|
| 69 |
|
|
template<typename T> void NPTf<T>::resetIntegrator() { |
| 70 |
|
|
|
| 71 |
|
|
int i, j; |
| 72 |
|
|
|
| 73 |
|
|
for(i = 0; i < 3; i++) |
| 74 |
|
|
for (j = 0; j < 3; j++) |
| 75 |
|
|
eta[i][j] = 0.0; |
| 76 |
|
|
|
| 77 |
|
|
T::resetIntegrator(); |
| 78 |
|
|
} |
| 79 |
|
|
|
| 80 |
|
|
template<typename T> void NPTf<T>::evolveEtaA() { |
| 81 |
|
|
|
| 82 |
|
|
int i, j; |
| 83 |
|
|
|
| 84 |
|
|
for(i = 0; i < 3; i ++){ |
| 85 |
|
|
for(j = 0; j < 3; j++){ |
| 86 |
|
|
if( i == j) |
| 87 |
|
|
eta[i][j] += dt2 * instaVol * |
| 88 |
|
|
(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
| 89 |
|
|
else |
| 90 |
|
|
eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2); |
| 91 |
|
|
} |
| 92 |
|
|
} |
| 93 |
|
|
|
| 94 |
|
|
for(i = 0; i < 3; i++) |
| 95 |
|
|
for (j = 0; j < 3; j++) |
| 96 |
|
|
oldEta[i][j] = eta[i][j]; |
| 97 |
|
|
} |
| 98 |
|
|
|
| 99 |
|
|
template<typename T> void NPTf<T>::evolveEtaB() { |
| 100 |
|
|
|
| 101 |
|
|
int i,j; |
| 102 |
|
|
|
| 103 |
|
|
for(i = 0; i < 3; i++) |
| 104 |
|
|
for (j = 0; j < 3; j++) |
| 105 |
|
|
prevEta[i][j] = eta[i][j]; |
| 106 |
|
|
|
| 107 |
|
|
for(i = 0; i < 3; i ++){ |
| 108 |
|
|
for(j = 0; j < 3; j++){ |
| 109 |
|
|
if( i == j) { |
| 110 |
|
|
eta[i][j] = oldEta[i][j] + dt2 * instaVol * |
| 111 |
|
|
(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
| 112 |
|
|
} else { |
| 113 |
|
|
eta[i][j] = oldEta[i][j] + dt2 * instaVol * press[i][j] / (NkBT*tb2); |
| 114 |
|
|
} |
| 115 |
|
|
} |
| 116 |
|
|
} |
| 117 |
|
|
} |
| 118 |
|
|
|
| 119 |
|
|
template<typename T> void NPTf<T>::calcVelScale(void){ |
| 120 |
|
|
int i,j; |
| 121 |
|
|
|
| 122 |
|
|
for (i = 0; i < 3; i++ ) { |
| 123 |
|
|
for (j = 0; j < 3; j++ ) { |
| 124 |
|
|
vScale[i][j] = eta[i][j]; |
| 125 |
|
|
|
| 126 |
|
|
if (i == j) { |
| 127 |
|
|
vScale[i][j] += chi; |
| 128 |
|
|
} |
| 129 |
|
|
} |
| 130 |
|
|
} |
| 131 |
|
|
} |
| 132 |
|
|
|
| 133 |
|
|
template<typename T> void NPTf<T>::getVelScaleA(double sc[3], double vel[3]) { |
| 134 |
|
|
|
| 135 |
|
|
matVecMul3( vScale, vel, sc ); |
| 136 |
|
|
} |
| 137 |
|
|
|
| 138 |
|
|
template<typename T> void NPTf<T>::getVelScaleB(double sc[3], int index ){ |
| 139 |
|
|
int j; |
| 140 |
|
|
double myVel[3]; |
| 141 |
|
|
|
| 142 |
|
|
for (j = 0; j < 3; j++) |
| 143 |
|
|
myVel[j] = oldVel[3*index + j]; |
| 144 |
|
|
|
| 145 |
|
|
matVecMul3( vScale, myVel, sc ); |
| 146 |
|
|
} |
| 147 |
|
|
|
| 148 |
|
|
template<typename T> void NPTf<T>::getPosScale(double pos[3], double COM[3], |
| 149 |
|
|
int index, double sc[3]){ |
| 150 |
|
|
int j; |
| 151 |
|
|
double rj[3]; |
| 152 |
|
|
|
| 153 |
|
|
for(j=0; j<3; j++) |
| 154 |
|
|
rj[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j]; |
| 155 |
|
|
|
| 156 |
|
|
matVecMul3( eta, rj, sc ); |
| 157 |
|
|
} |
| 158 |
|
|
|
| 159 |
|
|
template<typename T> void NPTf<T>::scaleSimBox( void ){ |
| 160 |
|
|
|
| 161 |
|
|
int i,j,k; |
| 162 |
|
|
double scaleMat[3][3]; |
| 163 |
|
|
double eta2ij; |
| 164 |
|
|
double bigScale, smallScale, offDiagMax; |
| 165 |
|
|
double hm[3][3], hmnew[3][3]; |
| 166 |
|
|
|
| 167 |
|
|
|
| 168 |
|
|
|
| 169 |
|
|
// Scale the box after all the positions have been moved: |
| 170 |
|
|
|
| 171 |
|
|
// Use a taylor expansion for eta products: Hmat = Hmat . exp(dt * etaMat) |
| 172 |
|
|
// Hmat = Hmat . ( Ident + dt * etaMat + dt^2 * etaMat*etaMat / 2) |
| 173 |
|
|
|
| 174 |
|
|
bigScale = 1.0; |
| 175 |
|
|
smallScale = 1.0; |
| 176 |
|
|
offDiagMax = 0.0; |
| 177 |
|
|
|
| 178 |
|
|
for(i=0; i<3; i++){ |
| 179 |
|
|
for(j=0; j<3; j++){ |
| 180 |
|
|
|
| 181 |
|
|
// Calculate the matrix Product of the eta array (we only need |
| 182 |
|
|
// the ij element right now): |
| 183 |
|
|
|
| 184 |
|
|
eta2ij = 0.0; |
| 185 |
|
|
for(k=0; k<3; k++){ |
| 186 |
|
|
eta2ij += eta[i][k] * eta[k][j]; |
| 187 |
|
|
} |
| 188 |
|
|
|
| 189 |
|
|
scaleMat[i][j] = 0.0; |
| 190 |
|
|
// identity matrix (see above): |
| 191 |
|
|
if (i == j) scaleMat[i][j] = 1.0; |
| 192 |
|
|
// Taylor expansion for the exponential truncated at second order: |
| 193 |
|
|
scaleMat[i][j] += dt*eta[i][j] + 0.5*dt*dt*eta2ij; |
| 194 |
|
|
|
| 195 |
|
|
|
| 196 |
|
|
if (i != j) |
| 197 |
|
|
if (fabs(scaleMat[i][j]) > offDiagMax) |
| 198 |
|
|
offDiagMax = fabs(scaleMat[i][j]); |
| 199 |
|
|
} |
| 200 |
|
|
|
| 201 |
|
|
if (scaleMat[i][i] > bigScale) bigScale = scaleMat[i][i]; |
| 202 |
|
|
if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i]; |
| 203 |
|
|
} |
| 204 |
|
|
|
| 205 |
|
|
if ((bigScale > 1.01) || (smallScale < 0.99)) { |
| 206 |
|
|
sprintf( painCave.errMsg, |
| 207 |
|
|
"NPTf error: Attempting a Box scaling of more than 1 percent.\n" |
| 208 |
|
|
" Check your tauBarostat, as it is probably too small!\n\n" |
| 209 |
|
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
| 210 |
|
|
" [%lf\t%lf\t%lf]\n" |
| 211 |
|
|
" [%lf\t%lf\t%lf]\n" |
| 212 |
|
|
" eta = [%lf\t%lf\t%lf]\n" |
| 213 |
|
|
" [%lf\t%lf\t%lf]\n" |
| 214 |
|
|
" [%lf\t%lf\t%lf]\n", |
| 215 |
|
|
scaleMat[0][0],scaleMat[0][1],scaleMat[0][2], |
| 216 |
|
|
scaleMat[1][0],scaleMat[1][1],scaleMat[1][2], |
| 217 |
|
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2], |
| 218 |
|
|
eta[0][0],eta[0][1],eta[0][2], |
| 219 |
|
|
eta[1][0],eta[1][1],eta[1][2], |
| 220 |
|
|
eta[2][0],eta[2][1],eta[2][2]); |
| 221 |
|
|
painCave.isFatal = 1; |
| 222 |
|
|
simError(); |
| 223 |
|
|
} else if (offDiagMax > 0.01) { |
| 224 |
|
|
sprintf( painCave.errMsg, |
| 225 |
|
|
"NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n" |
| 226 |
|
|
" Check your tauBarostat, as it is probably too small!\n\n" |
| 227 |
|
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
| 228 |
|
|
" [%lf\t%lf\t%lf]\n" |
| 229 |
|
|
" [%lf\t%lf\t%lf]\n" |
| 230 |
|
|
" eta = [%lf\t%lf\t%lf]\n" |
| 231 |
|
|
" [%lf\t%lf\t%lf]\n" |
| 232 |
|
|
" [%lf\t%lf\t%lf]\n", |
| 233 |
|
|
scaleMat[0][0],scaleMat[0][1],scaleMat[0][2], |
| 234 |
|
|
scaleMat[1][0],scaleMat[1][1],scaleMat[1][2], |
| 235 |
|
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2], |
| 236 |
|
|
eta[0][0],eta[0][1],eta[0][2], |
| 237 |
|
|
eta[1][0],eta[1][1],eta[1][2], |
| 238 |
|
|
eta[2][0],eta[2][1],eta[2][2]); |
| 239 |
|
|
painCave.isFatal = 1; |
| 240 |
|
|
simError(); |
| 241 |
|
|
} else { |
| 242 |
|
|
info->getBoxM(hm); |
| 243 |
|
|
matMul3(hm, scaleMat, hmnew); |
| 244 |
|
|
info->setBoxM(hmnew); |
| 245 |
|
|
} |
| 246 |
|
|
} |
| 247 |
|
|
|
| 248 |
|
|
template<typename T> bool NPTf<T>::etaConverged() { |
| 249 |
|
|
int i; |
| 250 |
|
|
double diffEta, sumEta; |
| 251 |
|
|
|
| 252 |
|
|
sumEta = 0; |
| 253 |
|
|
for(i = 0; i < 3; i++) |
| 254 |
|
|
sumEta += pow(prevEta[i][i] - eta[i][i], 2); |
| 255 |
|
|
|
| 256 |
|
|
diffEta = sqrt( sumEta / 3.0 ); |
| 257 |
|
|
|
| 258 |
|
|
return ( diffEta <= etaTolerance ); |
| 259 |
|
|
} |
| 260 |
|
|
|
| 261 |
|
|
template<typename T> double NPTf<T>::getConservedQuantity(void){ |
| 262 |
|
|
|
| 263 |
|
|
double conservedQuantity; |
| 264 |
|
|
double totalEnergy; |
| 265 |
|
|
double thermostat_kinetic; |
| 266 |
|
|
double thermostat_potential; |
| 267 |
|
|
double barostat_kinetic; |
| 268 |
|
|
double barostat_potential; |
| 269 |
|
|
double trEta; |
| 270 |
|
|
double a[3][3], b[3][3]; |
| 271 |
|
|
|
| 272 |
|
|
totalEnergy = tStats->getTotalE(); |
| 273 |
|
|
|
| 274 |
|
|
thermostat_kinetic = fkBT * tt2 * chi * chi / |
| 275 |
|
|
(2.0 * eConvert); |
| 276 |
|
|
|
| 277 |
|
|
thermostat_potential = fkBT* integralOfChidt / eConvert; |
| 278 |
|
|
|
| 279 |
|
|
transposeMat3(eta, a); |
| 280 |
|
|
matMul3(a, eta, b); |
| 281 |
|
|
trEta = matTrace3(b); |
| 282 |
|
|
|
| 283 |
|
|
barostat_kinetic = NkBT * tb2 * trEta / |
| 284 |
|
|
(2.0 * eConvert); |
| 285 |
|
|
|
| 286 |
|
|
barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |
| 287 |
|
|
eConvert; |
| 288 |
|
|
|
| 289 |
|
|
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
| 290 |
|
|
barostat_kinetic + barostat_potential; |
| 291 |
|
|
|
| 292 |
|
|
return conservedQuantity; |
| 293 |
|
|
|
| 294 |
|
|
} |
| 295 |
|
|
|
| 296 |
|
|
template<typename T> string NPTf<T>::getAdditionalParameters(void){ |
| 297 |
|
|
string parameters; |
| 298 |
|
|
const int BUFFERSIZE = 2000; // size of the read buffer |
| 299 |
|
|
char buffer[BUFFERSIZE]; |
| 300 |
|
|
|
| 301 |
|
|
sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt); |
| 302 |
|
|
parameters += buffer; |
| 303 |
|
|
|
| 304 |
|
|
for(int i = 0; i < 3; i++){ |
| 305 |
|
|
sprintf(buffer,"\t%G\t%G\t%G;", eta[i][0], eta[i][1], eta[i][2]); |
| 306 |
|
|
parameters += buffer; |
| 307 |
|
|
} |
| 308 |
|
|
|
| 309 |
|
|
return parameters; |
| 310 |
|
|
|
| 311 |
|
|
} |
