forked from lijiext/lammps
Added code to create pressure compute snap_press behind the scenes
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@ -70,7 +70,6 @@ compute vbsum all reduce sum c_vb[*]
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# set up new-style global compute
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compute snap all snap ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0
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compute snap_press all pressure NULL virial
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fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
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thermo 100
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@ -207,10 +207,21 @@ void ComputeSnap::init()
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// add compute for reference virial tensor
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char *id_virial = (char *) "snap_press";
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char **newarg = new char*[5];
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newarg[0] = id_virial;
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newarg[1] = (char *) "all";
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newarg[2] = (char *) "pressure";
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newarg[3] = (char *) "NULL";
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newarg[4] = (char *) "virial";
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modify->add_compute(5,newarg);
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delete [] newarg;
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int ivirial = modify->find_compute(id_virial);
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if (ivirial == -1)
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error->all(FLERR,"compute snap requires that compute snap_press exists.");
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c_virial = modify->compute[ivirial];
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}
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