Recheck existence of pair style in init
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@ -87,7 +87,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
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pstyle = new char[n];
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pstyle = new char[n];
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strcpy(pstyle,arg[iarg++]);
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strcpy(pstyle,arg[iarg++]);
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int nsub = 0;
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nsub = 0;
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if (narg > iarg) {
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if (narg > iarg) {
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if (isdigit(arg[iarg][0])) {
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if (isdigit(arg[iarg][0])) {
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@ -166,6 +166,20 @@ void ComputePressure::init()
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temperature = modify->compute[icompute];
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temperature = modify->compute[icompute];
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}
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}
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// recheck if pair style with and without suffix exists
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if (pairhybridflag) {
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pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
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if (!pairhybrid && lmp->suffix) {
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strcat(pstyle,"/");
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strcat(pstyle,lmp->suffix);
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pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
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}
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if (!pairhybrid)
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error->all(FLERR,"Unrecognized pair style in compute pressure command");
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}
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// detect contributions to virial
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// detect contributions to virial
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// vptr points to all virial[6] contributions
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// vptr points to all virial[6] contributions
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@ -50,6 +50,7 @@ class ComputePressure : public Compute {
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private:
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private:
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char *pstyle;
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char *pstyle;
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int nsub;
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};
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};
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}
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}
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