public test2O(String[] args) throws Exception {
int numtask, taskid, rc;
test outmsg[] = new test[1];
test inmsg[] = new test[1];
int i, dest = 0, type = 1;
int source, rtype = type, rbytes = -1, flag, dontcare = -1;
int msgid;
Status status;
Request req;
MPI.Init(args);
taskid = MPI.COMM_WORLD.Rank();
numtask = MPI.COMM_WORLD.Size();
if (numtask > 2) {
if (taskid == 0) {
System.out.println("test2O must run with less than 8 tasks");
}
MPI.Finalize();
return;
}
if (taskid == 1) {
MPI.COMM_WORLD.Barrier();
outmsg[0] = new test();
outmsg[0].a = 5;
type = 1;
MPI.COMM_WORLD.Send(outmsg, 0, 1, MPI.OBJECT, dest, type);
}
if (taskid == 0) {
source = MPI.ANY_SOURCE;
rtype = MPI.ANY_TAG;
req = MPI.COMM_WORLD.Irecv(inmsg, 0, 1, MPI.OBJECT, source, rtype);
status = req.Test();
if (status != null) System.out.println("ERROR(1)");
MPI.COMM_WORLD.Barrier();
status = req.Wait();
if (inmsg[0].a != 5 || status.source != 1 || status.tag != 1) {
System.out.println("ERROR(2)");
System.out.println(" inmsg[0].a " + inmsg[0].a);
System.out.println(" status.source " + status.source);
System.out.println(" status.tag " + status.source);
}
}
MPI.COMM_WORLD.Barrier();
if (taskid == 1) System.out.println("Test2O TEST COMPLETE <" + taskid + ">");
MPI.Finalize();
}
@AdviseWith(adviceClasses = {PropsUtilAdvice.class})
@Test
public void testClassInitializationOnSPI() throws Exception {
System.setProperty(PropsKeys.INTRABAND_IMPL, SelectorIntraband.class.getName());
System.setProperty(PropsKeys.INTRABAND_TIMEOUT_DEFAULT, "10000");
System.setProperty(PropsKeys.INTRABAND_WELDER_IMPL, SocketWelder.class.getName());
MPI mpiImpl = _getMPIImpl();
Assert.assertNotNull(mpiImpl);
Assert.assertTrue(mpiImpl.isAlive());
MPI mpi = MPIHelperUtil.getMPI();
Assert.assertSame(mpi, UnicastRemoteObject.toStub(mpiImpl));
Assert.assertTrue(mpi.isAlive());
Intraband intraband = MPIHelperUtil.getIntraband();
Assert.assertSame(SelectorIntraband.class, intraband.getClass());
DatagramReceiveHandler[] datagramReceiveHandlers = intraband.getDatagramReceiveHandlers();
Assert.assertSame(
BootstrapRPCDatagramReceiveHandler.class,
datagramReceiveHandlers[SystemDataType.RPC.getValue()].getClass());
}
public reduce_scatter(String[] args) throws Exception {
final int MAXLEN = 10000;
int out[] = new int[MAXLEN * 100];
int in[] = new int[MAXLEN * 100];
int i, j, k;
int myself, tasks;
int recvcounts[] = new int[128];
MPI.Init(args);
myself = MPI.COMM_WORLD.Rank();
tasks = MPI.COMM_WORLD.Size();
if (tasks > 8) {
if (myself == 0) {
System.out.println("reduce_scatter must run with 8 tasks!");
}
MPI.Finalize();
return;
}
j = 10;
// for(j=1;j<=MAXLEN*tasks;j*=10) {
for (i = 0; i < tasks; i++) recvcounts[i] = j;
for (i = 0; i < j * tasks; i++) out[i] = i;
MPI.COMM_WORLD.Reduce_scatter(out, 0, in, 0, recvcounts, MPI.INT, MPI.SUM);
for (k = 0; k < j; k++) {
if (in[k] != tasks * (myself * j + k)) {
System.out.println(
"bad answer ("
+ in[k]
+ ") at index "
+ k
+ " of "
+ j
+ "(should be "
+ tasks * (myself * j + k)
+ ")");
break;
}
}
// }
MPI.COMM_WORLD.Barrier();
if (myself == 0) System.out.println("Reduce_scatter TEST COMPLETE");
MPI.Finalize();
}
private void getTrueLbExtent() throws MPIException {
MPI.check();
int lbExt[] = new int[2];
getTrueLbExtent(handle, lbExt);
trueLb = lbExt[0] / baseSize;
trueExtent = lbExt[1] / baseSize;
}
public scanO(String[] args) throws Exception {
final int MAXLEN = 10000;
int i, j, k;
complexNum out[] = new complexNum[MAXLEN];
complexNum in[] = new complexNum[MAXLEN];
int myself, tasks;
boolean bool = false;
MPI.Init(args);
myself = MPI.COMM_WORLD.Rank();
tasks = MPI.COMM_WORLD.Size();
for (i = 0; i < MAXLEN; i++) {
in[i] = new complexNum();
out[i] = new complexNum();
out[i].realPart = i;
out[i].imaginPart = i;
}
complexAdd cadd = new complexAdd();
Op op = new Op(cadd, bool);
MPI.COMM_WORLD.Scan(out, 0, in, 0, MAXLEN, MPI.OBJECT, op);
for (k = 0; k < MAXLEN; k++) {
if (in[k].realPart != k * (myself + 1)) {
System.out.println(
"bad answer ("
+ (in[k].realPart)
+ ") at index "
+ k
+ "(should be "
+ (k * (myself + 1))
+ ")");
break;
}
}
MPI.COMM_WORLD.Barrier();
if (myself == 0) System.out.println("ScanO TEST COMPLETE");
MPI.Finalize();
}
public static void main(String args[]) throws MPIException {
int myself, tasks;
IntBuffer in = MPI.newIntBuffer(MAXLEN);
Request request;
MPI.Init(args);
myself = MPI.COMM_WORLD.getRank();
tasks = MPI.COMM_WORLD.getSize();
for (int j = 1; j <= MAXLEN; j *= 10) {
for (int i = 0; i < j; i++) {
in.put(i, i);
}
request = MPI.COMM_WORLD.iAllReduce(in, j, MPI.INT, MPI.SUM);
request.waitFor();
request.free();
for (int k = 0; k < j; k++) {
if (in.get(k) != k * tasks) {
OmpitestError.ompitestError(
OmpitestError.getFileName(),
OmpitestError.getLineNumber(),
" bad answer ("
+ in.get(k)
+ ") at index "
+ k
+ " of "
+ j
+ " (should be "
+ (k * tasks)
+ ")\n");
break;
}
}
}
MPI.COMM_WORLD.barrier();
MPI.Finalize();
}
public static void main(String args[]) throws MPIException {
int root, myself, tasks;
int out[] = new int[MAXLEN], in[] = new int[MAXLEN];
MPI.Init(args);
myself = MPI.COMM_WORLD.getRank();
tasks = MPI.COMM_WORLD.getSize();
root = tasks / 2;
for (int j = 1; j <= MAXLEN; j *= 10) {
for (int i = 0; i < j; i++) {
out[i] = i;
}
MPI.COMM_WORLD.reduce(out, in, j, MPI.INT, MPI.SUM, root);
if (myself == root) {
for (int k = 0; k < j; k++) {
if (in[k] != k * tasks) {
OmpitestError.ompitestError(
OmpitestError.getFileName(),
OmpitestError.getLineNumber(),
" bad answer ("
+ in[k]
+ ") at index "
+ k
+ " of "
+ j
+ " (should be "
+ (k * tasks)
+ ")\n");
break;
}
}
}
}
MPI.COMM_WORLD.barrier();
MPI.Finalize();
}
public sub2(String[] args) throws Exception {
int dims[] = new int[2];
dims[0] = 2;
dims[1] = 3;
boolean periods[] = new boolean[2];
int size, rank;
MPI.Init(args);
rank = MPI.COMM_WORLD.Rank();
size = MPI.COMM_WORLD.Size();
if (size != 8) {
if (rank == 0) System.out.println("topo->sub2: MUST RUN WITH 8 TASKS");
MPI.COMM_WORLD.Barrier();
MPI.Finalize();
return;
}
Cartcomm comm = MPI.COMM_WORLD.Create_cart(dims, periods, false);
if (comm != null) {
int[] dims2 = comm.Get().dims;
boolean remain[] = new boolean[2];
remain[0] = false;
remain[1] = true;
Cartcomm subcomm = comm.Sub(remain);
int nsize = subcomm.Size();
int nrank = subcomm.Rank();
System.out.println(
"rank <" + rank + ">,nrank<" + nrank + ">,size<" + size + ">,nsize <" + nsize);
} else {
System.out.println("rank <" + rank + ",size<" + size + ">");
}
MPI.COMM_WORLD.Barrier();
MPI.Finalize();
}
public testany(String[] args) throws Exception {
int me, tasks, i, index, done;
;
int mebuf[] = new int[1];
boolean flag;
MPI.Init(args);
me = MPI.COMM_WORLD.Rank();
tasks = MPI.COMM_WORLD.Size();
int data[] = new int[tasks];
Request req[] = new Request[tasks];
Status status;
mebuf[0] = me;
if (me > 0) MPI.COMM_WORLD.Send(mebuf, 0, 1, MPI.INT, 0, 1);
else if (me == 0) {
req[0] = MPI.REQUEST_NULL;
for (i = 1; i < tasks; i++) req[i] = MPI.COMM_WORLD.Irecv(data, i, 1, MPI.INT, i, 1);
done = 0;
while (done < tasks - 1) {
status = Request.Testany(req);
if (status != null) {
done++;
if (!req[status.index].Is_null())
System.out.println("ERROR in MPI_Testany: reqest not set to null");
if (data[status.index] != status.index)
System.out.println("ERROR in MPI.Testany: wrong data");
}
}
}
// MPI.COMM_WORLD.Barrier();
// if(me == 1)
System.out.println("Testany TEST COMPLETE <" + me + ">");
MPI.Finalize();
}
@AdviseWith(adviceClasses = {PropsUtilAdvice.class})
@Test
public void testClassInitializationOnMPI() throws Exception {
PropsUtil.setProps(
(Props)
ProxyUtil.newProxyInstance(
MPIHelperUtilTest.class.getClassLoader(),
new Class<?>[] {Props.class},
new InvocationHandler() {
@Override
public Object invoke(Object proxy, Method method, Object[] args) {
throw new UnsupportedOperationException();
}
}));
MPI mpiImpl = _getMPIImpl();
Assert.assertNotNull(mpiImpl);
Assert.assertTrue(mpiImpl.isAlive());
MPI mpi = MPIHelperUtil.getMPI();
Assert.assertSame(mpi, UnicastRemoteObject.toStub(mpiImpl));
Assert.assertTrue(mpi.isAlive());
Intraband intraband = MPIHelperUtil.getIntraband();
Assert.assertSame(ExecutorIntraband.class, intraband.getClass());
DatagramReceiveHandler[] datagramReceiveHandlers = intraband.getDatagramReceiveHandlers();
Assert.assertSame(
BootstrapRPCDatagramReceiveHandler.class,
datagramReceiveHandlers[SystemDataType.RPC.getValue()].getClass());
}
/**
* Takes a byte array containing serialized and concatenated MPIs and converts it to an array of
* MPIs. The buffer is assumed to consist of a 4-byte int containing the number of MPIs in the
* array, followed by {size, data} pairs for each MPI.
*
* @throws OTRException
*/
public static MPI[] unserializeMPIArray(byte[] buffer) throws OTRException {
InBuf ibuf = new InBuf(buffer);
int count = (int) ibuf.readUInt();
if (count <= 0) throw new OTRException("Invalid count");
MPI[] mpis = new MPI[count];
for (int i = 0; i < count; i++) {
mpis[i] = MPI.readMPI(ibuf);
}
return mpis;
}
/** Hash one or two MPIs. To hash only one MPI, b may be set to NULL. */
public static MPI hash(int version, MPI a, MPI b, Provider prov) throws OTRException {
int totalsize = 1 + 4 + a.getLength();
if (b != null) {
totalsize += 4 + b.getLength();
}
byte[] buf = new byte[totalsize];
OutBuf obuf = new OutBuf(buf);
obuf.writeByte((byte) version);
obuf.writeUInt(a.getLength());
a.writeRaw(obuf);
if (b != null) {
obuf.writeUInt(b.getLength());
b.writeRaw(obuf);
}
byte[] out = obuf.getBytes();
SHA256 sha = prov.getSHA256();
byte[] digest = sha.hash(out);
return new MPI(digest);
}
/**
* Java binding of {@code MPI_TYPE_DUP}.
*
* @return new datatype
* @throws MPIException
*/
public Datatype dup() throws MPIException {
MPI.check();
return new Datatype(this, dup(handle));
}
public waitall2(String args[]) throws Exception {
MPI.Init(args);
int me = MPI.COMM_WORLD.Rank();
mpi.Request r[] = new Request[10];
mpi.Status s[] = new Status[10];
r[0] = MPI.REQUEST_NULL;
r[9] = MPI.REQUEST_NULL;
int intArray[] = new int[100];
float floatArray[] = new float[100];
double doubleArray[] = new double[100];
long longArray[] = new long[100];
boolean booleanArray[] = new boolean[100];
short shortArray[] = new short[100];
char charArray[] = new char[100];
byte byteArray[] = new byte[100];
int intReadArray[] = new int[100];
float floatReadArray[] = new float[100];
double doubleReadArray[] = new double[100];
long longReadArray[] = new long[100];
boolean booleanReadArray[] = new boolean[100];
short shortReadArray[] = new short[100];
char charReadArray[] = new char[100];
byte byteReadArray[] = new byte[100];
for (int i = 0; i < intArray.length; i++) {
intArray[i] = i + 1;
floatArray[i] = i + 11;
doubleArray[i] = i + 11.11;
longArray[i] = i + 11;
booleanArray[i] = true;
shortArray[i] = 1;
charArray[i] = 's';
byteArray[i] = 's';
intReadArray[i] = 3;
floatReadArray[i] = i + 19;
doubleReadArray[i] = i + 99.11;
longReadArray[i] = i + 9;
shortReadArray[i] = 2;
booleanReadArray[i] = false;
charReadArray[i] = 'x';
byteReadArray[i] = 'x';
}
if (MPI.COMM_WORLD.Rank() == 0) {
r[1] = MPI.COMM_WORLD.Isend(intArray, 0, 100, MPI.INT, 1, 1);
r[2] = MPI.COMM_WORLD.Isend(byteArray, 0, 100, MPI.BYTE, 1, 2);
/*
r[3]=MPI.COMM_WORLD.Isend(charArray,0,100,MPI.CHAR,1,3);
r[4]=MPI.COMM_WORLD.Isend(doubleArray,0,100,MPI.DOUBLE,1,4);
r[5]=MPI.COMM_WORLD.Isend(longArray,0,100,MPI.LONG,1,5);
r[6]=MPI.COMM_WORLD.Isend(booleanArray,0,100,MPI.BOOLEAN,1,6);
r[7]=MPI.COMM_WORLD.Isend(shortArray,0,100,MPI.SHORT,1,7);
r[8]=MPI.COMM_WORLD.Isend(floatArray,0,100,MPI.FLOAT,1,8);
*/
r[1].Wait();
r[2].Wait();
/* s = Request.Waitall(r);
for(int i=0 ; i<s.length ; i++) {
if(s[i].equals(MPI.EMPTY_STATUS) ) {
continue;
}
if( s[i].source != 1 && s[i].tag != i) {
System.out.println("Error in status objects (sender)");
}
}
*/
} else if (MPI.COMM_WORLD.Rank() == 1) {
r[1] = MPI.COMM_WORLD.Irecv(intReadArray, 0, 100, MPI.INT, 0, 1);
r[2] = MPI.COMM_WORLD.Irecv(byteReadArray, 0, 100, MPI.BYTE, 0, 2);
r[1].Wait();
r[2].Wait();
/*
r[3]=MPI.COMM_WORLD.Irecv(charReadArray,0,100,MPI.CHAR,0,3);
r[4]=MPI.COMM_WORLD.Irecv(doubleReadArray,0,100,MPI.DOUBLE,0,4);
r[5]=MPI.COMM_WORLD.Irecv(longReadArray,0,100,MPI.LONG,0,5);
r[6]=MPI.COMM_WORLD.Irecv(booleanReadArray,0,100,MPI.BOOLEAN,0,6);
r[7]=MPI.COMM_WORLD.Irecv(shortReadArray,0,100,MPI.SHORT,0,7);
r[8]=MPI.COMM_WORLD.Irecv(floatReadArray,0,100,MPI.FLOAT,0,8);
s = Request.Waitall(r);
for(int i=0 ; i<s.length ; i++) {
if(s[i].equals(MPI.EMPTY_STATUS) ) {
continue;
}
if( s[i].source != 0 && s[i].tag != i) {
System.out.println("Error in status objects (Receiver)");
}
}
*/
if (Arrays.equals(intArray, intReadArray)) {
/* &&
Arrays.equals(floatArray,floatReadArray) &&
Arrays.equals(doubleArray,doubleReadArray) &&
Arrays.equals(longArray,longReadArray) &&
Arrays.equals(shortArray,shortReadArray) &&
Arrays.equals(charArray,charReadArray) &&
Arrays.equals(byteArray,byteReadArray) &&
Arrays.equals(booleanArray,booleanReadArray)) { */
System.out.println("waitall2 TEST Completed");
/*
System.out.println("\n#################"+
"\n <<<<PASSED>>>> "+
"\n################");
*/
} else {
System.out.println("\n#################" + "\n <<<<FAILED>>>> " + "\n################");
}
}
MPI.COMM_WORLD.Barrier();
MPI.Finalize();
}
/**
* Construct new datatype representing replication of old datatype into contiguous locations.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_CONTIGUOUS}.
*
* <p>The base type of the new datatype is the same as the base type of {@code oldType}.
*
* @param count replication count
* @param oldType old datatype
* @return new datatype
* @throws MPIException
*/
public static Datatype createContiguous(int count, Datatype oldType) throws MPIException {
MPI.check();
return new Datatype(oldType, getContiguous(count, oldType.handle));
}
/**
* Identical to {@code createVector} except that the stride is expressed directly in terms of the
* buffer index, rather than the units of the old type.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_HVECTOR}.
*
* @param count number of blocks
* @param blockLength number of elements in each
* @param stride number of bytes between start of each block
* @param oldType old datatype
* @return new datatype
* @throws MPIException
*/
public static Datatype createHVector(int count, int blockLength, int stride, Datatype oldType)
throws MPIException {
MPI.check();
long handle = getHVector(count, blockLength, stride, oldType.handle);
return new Datatype(oldType, handle);
}
public scattervO(String[] args) throws Exception {
final int MAXLEN = 10;
int myself, tasks;
MPI.Init(args);
myself = MPI.COMM_WORLD.Rank();
tasks = MPI.COMM_WORLD.Size();
if (tasks > 8) {
if (myself == 0) System.out.println("scattervO must run with fewer than 8 tasks!");
MPI.Finalize();
return;
}
int root, i = 0, j, k, stride = 15;
test out[] = new test[tasks * stride];
test in[] = new test[MAXLEN];
int dis[] = new int[tasks];
int scount[] = new int[tasks];
for (i = 0; i < MAXLEN; i++) {
in[i] = new test();
in[i].a = 0;
}
for (i = 0; i < tasks; i++) {
dis[i] = i * stride;
scount[i] = 5;
}
scount[0] = 10;
for (i = 0; i < tasks * stride; i++) {
out[i] = new test();
out[i].a = i;
}
MPI.COMM_WORLD.Scatterv(out, 0, scount, dis, MPI.OBJECT, in, 0, scount[myself], MPI.OBJECT, 0);
String[] messbuf = new String[1];
if (myself == 0) {
System.out.println("Original array on root...");
for (i = 0; i < tasks * stride; i++) System.out.print(out[i].a + " ");
System.out.println();
System.out.println();
System.out.println("Result on proc 0...");
System.out.println("Stride = 15 " + "Count = " + scount[0]);
for (i = 0; i < MAXLEN; i++) System.out.print(in[i].a + " ");
System.out.println();
System.out.println();
// Reproduces output of original test case, but deterministically
int nmess = tasks < 3 ? tasks : 3;
for (int t = 1; t < nmess; t++) {
MPI.COMM_WORLD.Recv(messbuf, 0, 1, MPI.OBJECT, t, 0);
System.out.print(messbuf[0]);
}
}
if (myself == 1) {
StringBuffer mess = new StringBuffer();
mess.append("Result on proc 1...\n");
mess.append("Stride = 15 " + "Count = " + scount[1] + "\n");
for (i = 0; i < MAXLEN; i++) mess.append(in[i].a + " ");
mess.append("\n");
mess.append("\n");
messbuf[0] = mess.toString();
MPI.COMM_WORLD.Send(messbuf, 0, 1, MPI.OBJECT, 0, 0);
}
if (myself == 2) {
StringBuffer mess = new StringBuffer();
mess.append("Result on proc 2...\n");
mess.append("Stride = 15 " + "Count = " + scount[2] + "\n");
for (i = 0; i < MAXLEN; i++) mess.append(in[i].a + " ");
mess.append("\n");
messbuf[0] = mess.toString();
MPI.COMM_WORLD.Send(messbuf, 0, 1, MPI.OBJECT, 0, 0);
}
if (myself == 0) System.out.println("ScattervO TEST COMPLETE");
MPI.Finalize();
}
/**
* Sets the print name for the datatype.
*
* @param name name for the datatype
* @throws MPIException
*/
public void setName(String name) throws MPIException {
MPI.check();
setName(handle, name);
}
/**
* Frees the datatype.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_FREE}.
*
* @throws MPIException
*/
@Override
public void free() throws MPIException {
MPI.check();
handle = free(handle);
}
/**
* Deletes an attribute value associated with a key.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_DELETE_ATTR}.
*
* @param keyval attribute key
* @throws MPIException
*/
public void deleteAttr(int keyval) throws MPIException {
MPI.check();
deleteAttr(handle, keyval);
}
/**
* Retrieves attribute value by key.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_GET_ATTR}.
*
* @param keyval attribute key
* @return attribute value or null if no attribute is associated with the key.
* @throws MPIException
*/
public Object getAttr(int keyval) throws MPIException {
MPI.check();
Object obj = getAttr(handle, keyval);
return obj instanceof byte[] ? MPI.attrGet((byte[]) obj) : obj;
}
/**
* Stores attribute value associated with a key.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_SET_ATTR}.
*
* @param keyval attribute key
* @param value attribute value
* @throws MPIException
*/
public void setAttr(int keyval, Object value) throws MPIException {
MPI.check();
setAttr(handle, keyval, MPI.attrSet(value));
}
/**
* Create a new attribute key.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_CREATE_KEYVAL}.
*
* @return attribute key for future access
* @throws MPIException
*/
public static int createKeyval() throws MPIException {
MPI.check();
return createKeyval_jni();
}
/**
* Return the print name from the datatype.
*
* @return name of the datatype
* @throws MPIException
*/
public String getName() throws MPIException {
MPI.check();
return getName(handle);
}
public static void main(String[] args) {
String inputPrmFile = args[3];
String inputConfFile = args[4];
String inputTopFile = args[5];
String outputTrajFile = args[6];
String outputEnergyFile = args[7];
String ITSout = args[8];
MdSystem<LJParticle> system =
GromacsImporter.buildLJParticleSystem(
"JOB_NAME", inputPrmFile, inputConfFile, inputTopFile);
MdParameter prm = system.getParam();
final double dt = prm.getDt();
final int nsteps = prm.getNsteps();
final int nstlist = prm.getNstlist();
final int nstxout = prm.getNstxout();
final int nstvout = prm.getNstvout();
final int nstenergy = prm.getNstenergy();
final int nstlog = 10; // prm.getNstlog();
final double T0 = prm.getT0();
final double TRef = prm.getRefT();
final double tauT = prm.getTauT();
final boolean convertHbonds = prm.convertHbonds();
if (convertHbonds) {
system.convertHBondsToConstraints();
}
/** ************ ITS setup *************** */
final int ksize = 12;
final double Tstep = 25.0; // T increment
final int ITSEnergyFreq = nstxout; // frequency of energy storing for ITS
final double[] Temps = new double[ksize];
final double[] p0 = new double[ksize];
for (int i = 0; i < ksize; i++) {
Temps[i] = T0 + i * Tstep;
p0[i] = 1.0 / ksize;
}
/** ************************************* */
final BigDecimal[] n0 = new BigDecimal[ksize];
MathContext mathset = new MathContext(5);
n0[0] = new BigDecimal("5.99880e-03", mathset);
n0[1] = new BigDecimal("3.64660e+209", mathset);
n0[2] = new BigDecimal("1.23850e+391", mathset);
n0[3] = new BigDecimal("2.59790e+548", mathset);
n0[4] = new BigDecimal("1.21530e+686", mathset);
n0[5] = new BigDecimal("2.85080e+807", mathset);
n0[6] = new BigDecimal("2.93170e+915", mathset);
n0[7] = new BigDecimal("1.33400e+1012", mathset);
n0[8] = new BigDecimal("1.18050e+1099", mathset);
n0[9] = new BigDecimal("4.27230e+1177", mathset);
n0[10] = new BigDecimal("1.70190e+1249", mathset);
n0[11] = new BigDecimal("2.87210e+1314", mathset);
// gen valocity
system.genRandomVelocities(T0);
/** MPI preparation * */
MPI.Init(args);
final int rank = MPI.COMM_WORLD.Rank();
final int np = MPI.COMM_WORLD.Size();
Integrator<MdSystem<LJParticle>> integrator = new VelocityVerlet<MdSystem<LJParticle>>(dt);
FastLJC<MdSystem<LJParticle>> nonbond = new FastLJC<MdSystem<LJParticle>>(system);
DomainDecomposition<MdSystem<LJParticle>> decomposition =
new DomainDecomposition<MdSystem<LJParticle>>(system, np);
Thermostat<MdSystem<LJParticle>> thermostat =
new BerendsenThermostat<MdSystem<LJParticle>>(TRef, tauT);
// push initial positions to the new trajectory
system.forwardPosition(integrator);
// get partitions using new positions
system.partition(decomposition);
Domain domain = decomposition.getDomain(rank);
DomainNeighborList<MdSystem<LJParticle>> nblist =
new DomainNeighborList<MdSystem<LJParticle>>(system, domain);
int SUB_CAPACITY = domain.getCapacity();
// head node
if (rank == 0) {
try {
PrintStream ps = new PrintStream(outputTrajFile);
PrintStream psEnergy = new PrintStream(outputEnergyFile);
PrintStream psITS = new PrintStream(ITSout);
ITS<MdSystem<LJParticle>> its = new ITS<MdSystem<LJParticle>>(T0, ksize, Temps, p0, n0);
double Uorg = 0.0;
for (int tstep = 0; tstep < nsteps; tstep++) {
if (tstep % nstlog == 0) {
System.out.println(String.format("Computing t = %5.3f ps", tstep * dt));
}
// integrate forward (apply position constraints if applicable)
if (tstep != 0) {
system.forwardPosition(integrator);
system.applyPositionConstraint();
}
// (I) update domains and send them to slave nodes
if (tstep % nstlist == 0) {
// updates partitions using new positions
system.partition(decomposition);
// send updated partition info to slave nodes
for (int proc = 1; proc < np; proc++) {
int[] partition = decomposition.exportPartition(proc);
MPI.COMM_WORLD.Send(partition, 0, SUB_CAPACITY, MPI.INT, proc, 99);
}
// update local neighbor list
nblist.update(system);
}
// (II) export new positions to slave nodes
for (int proc = 1; proc < np; proc++) {
Domain domainEach = decomposition.getDomain(proc);
double[] positionArray = system.exportNewPositions(domainEach);
MPI.COMM_WORLD.Send(positionArray, 0, 3 * SUB_CAPACITY, MPI.DOUBLE, proc, 99);
}
// (ITS Step 0 ) compute original energy
{
double nonbondEnergy = 0.0;
nonbondEnergy = system.getNonBondEnergy(nonbond, nblist);
// receive partial nonbond energies from slave-nodes and add
for (int proc = 1; proc < np; proc++) {
double[] partialEnergy = new double[1];
MPI.COMM_WORLD.Recv(partialEnergy, 0, 1, MPI.DOUBLE, proc, 99);
nonbondEnergy += partialEnergy[0];
}
double coulombEnergy = 0.0; // temporary.
double bond = system.getBondEnergy();
double angle = system.getAngleEnergy();
double dihedral = system.getDihedralEnergy();
Uorg = nonbondEnergy + bond + angle + dihedral;
if (tstep % ITSEnergyFreq == 0) {
its.printEnergy(psITS, system, Uorg);
}
}
// update non-bonded forces
system.updateNonBondForce(nonbond, nblist);
// update long-ranged forces
// update bonded forces
system.updateBondForce();
// update angle forces
system.updateAngleForce();
// update dihedral forces
system.updateDihedralForce();
// (III) receive computed forces from slaves
for (int proc = 1; proc < np; proc++) {
double[] forceArray = new double[3 * SUB_CAPACITY];
MPI.COMM_WORLD.Recv(forceArray, 0, 3 * SUB_CAPACITY, MPI.DOUBLE, proc, 99);
Domain domainEach = decomposition.getDomain(proc);
system.importNewForces(domainEach, forceArray);
}
// (ITS step 1 ) Apply biasing forces
its.applyBiasForce(system, Uorg);
// forward velocities
system.forwardVelocity(integrator);
// apply velocity constraints
system.correctConstraintVelocity();
// apply temperature coupling
thermostat.apply(system);
// print energy (using information in newTraj )
if (tstep % nstenergy == 0) {
double nonbondEnergy = 0.0;
nonbondEnergy = system.getNonBondEnergy(nonbond, nblist);
// receive partial nonbond energies from slave-nodes and add
for (int proc = 1; proc < np; proc++) {
double[] partialEnergy = new double[1];
MPI.COMM_WORLD.Recv(partialEnergy, 0, 1, MPI.DOUBLE, proc, 99);
nonbondEnergy += partialEnergy[0];
}
double coulombEnergy = 0.0; // temporary.
mymd.MdIO.printEnergy(system, nonbondEnergy, coulombEnergy, psEnergy);
}
// update current trajectories from new trajectories
system.update();
if (tstep % nstxout == 0) {
mymd.MdIO.writeGro(system, ps);
}
}
ps.close();
psEnergy.close();
} catch (java.io.IOException ex) {
}
}
// slave nodes
else {
decomposition = null;
String slaveName = String.format("slave-%d", rank);
/**
* * change subSystem constructor so it accepts a MdSystem object as an input parameter.
* SubSystem is needed only if MdSystem object exists. *
*/
// create a sub-system for slave node
Trajectory subTraj = new Trajectory(system.getSize());
subTraj.setBox(system.getBox());
SubSystem<LJParticle> subsystem =
new SubSystem.Builder<LJParticle>()
.name(slaveName)
.particles(system.getParticles())
.parameters(system.getParam())
.topology(system.getTopology())
.subTrajectory(subTraj)
.build();
// mother system is freed. no longer needed for slave nodes
system = null;
for (int tstep = 0; tstep < nsteps; tstep++) {
// (I) receive updated partition info from head node
if (tstep % nstlist == 0) {
int[] partition = new int[SUB_CAPACITY];
MPI.COMM_WORLD.Recv(partition, 0, SUB_CAPACITY, MPI.INT, 0, 99);
// import received array to its local domain
domain.importArray(partition);
}
// (II) receives new positions
double[] positionArray = new double[3 * SUB_CAPACITY];
MPI.COMM_WORLD.Recv(positionArray, 0, SUB_CAPACITY * 3, MPI.DOUBLE, 0, 99);
// import new positions into the subsystem
subsystem.importNewPositions(domain, positionArray);
if (tstep % nstlist == 0) {
// update local neighbor list
nblist.update(subsystem);
}
// (ITS 0 step)
double[] partialEnergy = new double[1];
partialEnergy[0] = subsystem.getNonBondEnergy(nonbond, nblist);
MPI.COMM_WORLD.Send(partialEnergy, 0, 1, MPI.DOUBLE, 0, 99);
// compute non-bonded forces
subsystem.updateNonBondForce(nonbond, nblist);
// PME
// (III) export forces and send them to head-node
double[] forceArray = subsystem.exportNewForces(domain);
MPI.COMM_WORLD.Send(forceArray, 0, SUB_CAPACITY * 3, MPI.DOUBLE, 0, 99);
if (tstep % nstenergy == 0) {
partialEnergy = new double[1];
partialEnergy[0] = subsystem.getNonBondEnergy(nonbond, nblist);
MPI.COMM_WORLD.Send(partialEnergy, 0, 1, MPI.DOUBLE, 0, 99);
}
// reset force components
subsystem.update();
}
}
MPI.Finalize();
}
/**
* The most general type constructor.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_STRUCT}.
*
* <p>The number of blocks is taken to be size of the {@code blockLengths} argument. The second
* and third arguments, {@code displacements}, and {@code types}, should be the same size.
*
* @param blockLengths number of elements in each block
* @param displacements byte displacement of each block
* @param types type of elements in each block
* @return new datatype
* @throws MPIException
*/
public static Datatype createStruct(int[] blockLengths, int[] displacements, Datatype[] types)
throws MPIException {
MPI.check();
long handle = getStruct(blockLengths, displacements, types);
return new Datatype(MPI.BYTE, handle);
}
public static void main(String[] args) throws MPIException {
Comm comm;
IntBuffer sBuf, rBuf;
int rank, size, extent;
int[] sendCounts, recvCounts, rDispls, sDispls;
Datatype[] sDTypes, rDTypes;
Request req;
MPI.Init(args);
comm = MPI.COMM_WORLD;
/* Create the buffer */
size = comm.getSize();
rank = comm.getRank();
sBuf = MPI.newIntBuffer(size * size);
rBuf = MPI.newIntBuffer(size * size);
/* Load up the buffers */
for (int i = 0; i < (size * size); i++) {
sBuf.put(i, (i + 100 * rank));
rBuf.put(i, -i);
}
/* Create and load the arguments to alltoallw */
sendCounts = new int[size];
recvCounts = new int[size];
rDispls = new int[size];
sDispls = new int[size];
sDTypes = new Datatype[size];
rDTypes = new Datatype[size];
extent =
4; // MPI.INT.getExtent(); //getExtent returns 1, but a 4 is needed for these calculations
for (int i = 0; i < size; i++) {
sendCounts[i] = i;
recvCounts[i] = rank;
rDispls[i] = (i * rank * extent);
sDispls[i] = (((i * (i + 1)) / 2) * extent);
sDTypes[i] = MPI.INT;
rDTypes[i] = MPI.INT;
}
req = comm.iAllToAllw(sBuf, sendCounts, sDispls, sDTypes, rBuf, recvCounts, rDispls, rDTypes);
req.waitFor();
req.free();
/* Check rbuf */
for (int i = 0; i < size; i++) {
int p = rDispls[i] / extent;
for (int j = 0; j < rank; j++) {
if (rBuf.get(p + j) != (i * 100 + (rank * (rank + 1)) / 2 + j)) {
System.out.println(i + " " + j + " " + size + " " + rank + " " + extent);
OmpitestError.ompitestError(
OmpitestError.getFileName(),
OmpitestError.getLineNumber(),
"bad answer "
+ rBuf.get(p + j)
+ " (should be "
+ (i * 100 + (rank * (rank + 1)) / 2 + j)
+ ")\n");
}
}
}
MPI.COMM_WORLD.barrier();
MPI.Finalize();
if (rank == 0) {
System.out.println("Test completed.");
}
}
/**
* Identical to {@code createIndexed} except that the displacements are expressed directly in
* terms of the buffer index, rather than the units of the old type.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_HINDEXED}.
*
* @param blockLengths number of elements per block
* @param displacements byte displacement in buffer for each block
* @param oldType old datatype
* @return new datatype
* @throws MPIException
*/
public static Datatype createHIndexed(int[] blockLengths, int[] displacements, Datatype oldType)
throws MPIException {
MPI.check();
long handle = getHIndexed(blockLengths, displacements, oldType.handle);
return new Datatype(oldType, handle);
}
/**
* Frees an attribute key.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_FREE_KEYVAL}.
*
* @param keyval attribute key
* @throws MPIException
*/
public static void freeKeyval(int keyval) throws MPIException {
MPI.check();
freeKeyval_jni(keyval);
}
/**
* Create a datatype with a new lower bound and extent from an existing datatype.
*
* <p>Java binding of the MPI operation {@code MPI_TYPE_CREATE_RESIZED}.
*
* @param oldType input datatype
* @param lb new lower bound of datatype (address integer)
* @param extent new extent of datatype (address integer)
* @return new datatype
* @throws MPIException
*/
public static Datatype createResized(Datatype oldType, int lb, int extent) throws MPIException {
MPI.check();
long handle = getResized(oldType.handle, lb, extent);
return new Datatype(oldType, handle);
}
