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Using OpenMP, is it correct to parallelize a for loop inside a function "func" as follows?

void func(REAL coeff, DATAMPOT *dmp, int a, int la, int b, int lb, REAL L)
{
    int i,j,k;
    REAL dx,dy,dz;
    REAL dx2,dy2,dz2;
    REAL r;

    #pragma omp parallel for default(shared) private(k,i,j,dx,dy,dz,dx2,dy2,dz2,r) reduction(+:deltaE)
    for(k=0; k<la*lb; ++k){
        j=k/la+b;
        i=k%la+a;

        dx=fabs(part[i].x-part[j].x);
        dy=fabs(part[i].y-part[j].y);
        dz=fabs(part[i].z-part[j].z);
        dx2=(dx<0.5?dx*dx:(1-dx)*(1-dx));
        dy2=(dy<0.5?dy*dy:(1-dy)*(1-dy));
        dz2=(dz<0.5?dz*dz:(1-dz)*(1-dz));
        r=L*sqrt(dx2+dy2+dz2);

        deltaE += coeff*((dmp+NSPES*part[i].s+part[j].s)->npot>1?
mpot(r,dmp+NSPES*part[i].s+part[j].s,((REAL)rand())/RAND_MAX):
(dmp+NSPES*part[i].s+part[j].s)->pot[0](r,(dmp+NSPES*part[i].s+part[j].s)->dp ) );

    }

}

Where:

  • REAL is double (#define REAL double)
  • DATAMPOT *dmp is a pointer to a struct containing (among others) some pointers to functions, such as pot[0]
  • part is a global array of struct
  • deltaE (variable for summation-reduction) is a REAL global variable

I know that, for a correctness, a special treatment of function rand() is also required; but apart from that, are there some other important (conceptual) correction to do on the above parallelization? Which is limited at only one directive row?

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There is nothing wrong with your code, but it can be improved somehow.

First, automatic variables, defined in a scope that is outer to the parallel region, are automatically shared. Therefore the default(shared) clause is redundant.

Second, the loop counter k has predetermined sharing class of private - you can safely omit it. Also you should declare all variables in the scope where they are used. In your case all variables except k can be declared in the parallel region. Such variables have predetermined sharing class of private.

If you follow both of the above points, your OpenMP directive will be greatly simplified:

void func(REAL coeff, DATAMPOT *dmp, int a, int la, int b, int lb, REAL L)
{
    int k;

    #pragma omp parallel for reduction(+:deltaE)
    for (k = 0; k < la*lb; ++k) {
        int j = k/la+b;
        int i = k%la+a;

        REAL dx = fabs(part[i].x-part[j].x);
        REAL dy = fabs(part[i].y-part[j].y);
        REAL dz = fabs(part[i].z-part[j].z);
        REAL dx2 = (dx<0.5?dx*dx:(1-dx)*(1-dx));
        REAL dy2 = (dy<0.5?dy*dy:(1-dy)*(1-dy));
        REAL dz2 = (dz<0.5?dz*dz:(1-dz)*(1-dz));
        REAL r = L*sqrt(dx2+dy2+dz2);

        DATAMPOT *ptr = dmp + NSPES*part[i].s+part[j].s;

        deltaE += coeff*(ptr->npot>1 ?
            mpot(r,ptr,((REAL)rand())/RAND_MAX) :
            ptr->pot[0](r,ptr->dp));
    }
}

If you can use C99 constructs in your code, then you can even move the declaration of k inside the for loop, i.e.:

#pragma omp parallel for reduction(+:deltaE)
for (int k = 0; k < la*lb; k++) {
    ...
}

Also make sure that none of the functions called inside the loop have visible side effects, i.e. they don't modify some shared global state in an unexpected and unsynchronised way.

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  • \$\begingroup\$ Many thanks Hristo Iliev. What about the use of rand() function inside the parallel region? May be more correct to use something like this: #pragma omp parallel{ srand(int(time(NULL)) ^ omp_get_thread_num()); #pragma omp for /*for loop ...*/ } \$\endgroup\$ – micheletuttafesta May 23 '13 at 16:23
  • \$\begingroup\$ I assumed that you know how to threat it. rand() is not thread-safe as it modifies a global RNG state. You should use a separate PRNG for each thread (e.g. use the re-entrant version where the state is supplied explicitly) or serialise the access to the PRNG in a critical section. Proper initialisation and decorrelation of multiple PRNGs is a completely separate (research) topic. You could use current time + some large prime number times the thread ID. \$\endgroup\$ – Hristo Iliev May 23 '13 at 16:57
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  • Try to come up with a better function name than func(). You are the one who understands this code the most, so you should know how to give it a relevant name.

  • Try not to use single-character names, unless they're for a simple for-loop. It's hard to tell what they're for, especially without comments. If this ends up making the #pragma line even longer, then you can just split it into separate lines with a \ at the end of each line.

  • It's a little hard to read lines lacking whitespace:

    dx2=(dx<0.5?dx*dx:(1-dx)*(1-dx));
    

    It's difficult to see the entire ternary statement, so add more whitespace:

    dx2 = (dx < 0.5 ? dx*dx : (1-dx)*(1-dx));
    

    This concept should be applied everywhere, especially each statement in the loop.

    Going back to the ternary, consider using an if/else here instead. Sure, this is a short ternary, but that doesn't mean it should always be used, especially if it's harder to read carefully.

    if (dx < 0.5)
    {
        dx2 = dx * dx;
    }
    else
    {
        dx2 = (1-dx) * (1-dx);
    }
    
  • This formatting is a bit hard to read:

            deltaE += coeff*((dmp+NSPES*part[i].s+part[j].s)->npot>1?
    mpot(r,dmp+NSPES*part[i].s+part[j].s,((REAL)rand())/RAND_MAX):
    (dmp+NSPES*part[i].s+part[j].s)->pot[0](r,(dmp+NSPES*part[i].s+part[j].s)->dp ) );
    

    At least reformat it to something like this:

    deltaE += coeff*((dmp+NSPES*part[i].s+part[j].s)->npot>1
            ? mpot(r,dmp+NSPES*part[i].s+part[j].s,((REAL)rand())/RAND_MAX)
            : (dmp+NSPES*part[i].s+part[j].s)->pot[0](r,(dmp+NSPES*part[i].s+part[j].s)->dp));
    

    However, this may still be too lengthy for a ternary. You could still use a plain if/else if it would help more with readability.

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  • \$\begingroup\$ Nice, but I would firmly recommend an if-else instead of that ternary, and put spaces around operators. \$\endgroup\$ – janos Nov 15 '14 at 7:18
  • \$\begingroup\$ @janos: Yeah, I could add that. I was mostly using that as an example of lack of whitespace, but there were other instances of it. \$\endgroup\$ – Jamal Nov 15 '14 at 7:20

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