mold.ek = global new DoubleWrapper[numthreads];
mold.interacts = global new IntWrapper[numthreads];
for(int i=0;i<numthreads;i++) {
- mold.epot[i]=global new DoubleWrapper();
- mold.vir[i]=global new DoubleWrapper();
- mold.ek[i]=global new DoubleWrapper();
- mold.interacts[i]=global new IntWrapper();
+ mold.epot[i]=global new DoubleWrapper();
+ mold.vir[i]=global new DoubleWrapper();
+ mold.ek[i]=global new DoubleWrapper();
+ mold.interacts[i]=global new IntWrapper();
}
}
iprint = 10;
}
- public void run() {
- /* Parameter determination */
-
- int mdsize;
- double tmpden;
- int movemx=50;
- Barrier barr=new Barrier("128.195.175.79");
- particle[] one;
-
- atomic {
- mdsize = mymd.PARTSIZE;
- one=new particle[mdsize];
- l = mymd.LENGTH;
- tmpden = den;
- side = Math.pow((mdsize/tmpden),0.3333333);
- rcoff = mm/4.0;
-
- a = side/mm;
- sideh = side*0.5;
- hsq = h*h;
- hsq2 = hsq*0.5;
- npartm = mdsize - 1;
- rcoffs = rcoff * rcoff;
- tscale = 16.0 / (1.0 * mdsize - 1.0);
- vaver = 1.13 * Math.sqrt(tref / 24.0);
- vaverh = vaver * h;
-
- /* Particle Generation */
-
- xvelocity = 0.0;
- yvelocity = 0.0;
- zvelocity = 0.0;
- ijk = 0;
-
+ public void init(particle[] one, int mdsize) {
for (lg=0; lg<=1; lg++) {
for (i=0; i<mm; i++) {
for (j=0; j<mm; j++) {
one[i].zvelocity = one[i].zvelocity * sc;
}
+
+ }
+
+ public void run() {
+ /* Parameter determination */
+
+ int mdsize;
+ double tmpden;
+ int movemx=50;
+ Barrier barr=new Barrier("128.195.175.79");
+ particle[] one;
+ atomic {
+ mdsize = mymd.PARTSIZE;
+ one=new particle[mdsize];
+ l = mymd.LENGTH;
+ tmpden = den;
+ side = Math.pow((mdsize/tmpden),0.3333333);
+ rcoff = mm/4.0;
+
+ a = side/mm;
+ sideh = side*0.5;
+ hsq = h*h;
+ hsq2 = hsq*0.5;
+ npartm = mdsize - 1;
+ rcoffs = rcoff * rcoff;
+ tscale = 16.0 / (1.0 * mdsize - 1.0);
+ vaver = 1.13 * Math.sqrt(tref / 24.0);
+ vaverh = vaver * h;
+
+ /* Particle Generation */
+
+ xvelocity = 0.0;
+ yvelocity = 0.0;
+ zvelocity = 0.0;
+ ijk = 0;
+ init(one, mdsize);
+
}
/* Synchronise threads and start timer before MD simulation */