diff --git a/examples/mliap/in.mliap.unified.hippynn.InP b/examples/mliap/in.mliap.unified.hippynn.InP index 9cdf78e847..2300f1b15b 100644 --- a/examples/mliap/in.mliap.unified.hippynn.InP +++ b/examples/mliap/in.mliap.unified.hippynn.InP @@ -26,7 +26,7 @@ mass 2 30.98 # choose potential # Specify MLIAP Unified pair style -pair_style mliap unified mliap_unified_hippynn_InP.pt 0 +pair_style mliap unified mliap_unified_hippynn_InP.pt pair_coeff * * In P #dump 4 all custom 1 forces.xyz fx fy fz diff --git a/examples/mliap/in.mliap.unified.lj.Ar b/examples/mliap/in.mliap.unified.lj.Ar index 167f101fc6..9ec447a812 100644 --- a/examples/mliap/in.mliap.unified.lj.Ar +++ b/examples/mliap/in.mliap.unified.lj.Ar @@ -11,7 +11,7 @@ mass 1 1.0 velocity all create 3.0 87287 loop geom -pair_style mliap unified mliap_unified_lj_Ar.pkl 0 +pair_style mliap unified mliap_unified_lj_Ar.pkl pair_coeff * * Ar neighbor 0.3 bin diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp index e3a5c90492..4134afe24e 100644 --- a/src/ML-IAP/pair_mliap.cpp +++ b/src/ML-IAP/pair_mliap.cpp @@ -185,15 +185,19 @@ void PairMLIAP::settings(int narg, char ** arg) } else if (strcmp(arg[iarg], "unified") == 0) { if (modelflag) error->all(FLERR,"Illegal multiple pair_style mliap model definition"); if (descriptorflag) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition"); - if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style mliap command"); MLIAPBuildUnified_t build = build_unified(arg[iarg+1], data, lmp); - if (strcmp(arg[iarg+2],"0") == 0) { + if (iarg+3 > narg) { ghostneigh = 0; - } else if (strcmp(arg[iarg+2],"1") == 0) { - ghostneigh = 1; } else { - error->all(FLERR,"Illegal pair_style mliap command"); + if (strcmp(arg[iarg+2],"0") == 0) + ghostneigh = 0; + else if (strcmp(arg[iarg+2],"1") == 0) + ghostneigh = 1; + else + error->all(FLERR,"Illegal pair_style mliap command"); } + iarg += 3; model = build.model; descriptor = build.descriptor;