diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index a0148cd6db..9d09206b2e 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -33,9 +33,9 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) : // ID of compute chunk/atom - int n = strlen(arg[6]) + 1; + int n = strlen(arg[3]) + 1; idchunk = new char[n]; - strcpy(idchunk,arg[6]); + strcpy(idchunk,arg[3]); init(); diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index 93229f4133..5d47fee583 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -38,9 +38,9 @@ ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) : // ID of compute chunk/atom - int n = strlen(arg[6]) + 1; + int n = strlen(arg[3]) + 1; idchunk = new char[n]; - strcpy(idchunk,arg[6]); + strcpy(idchunk,arg[3]); init(); diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 5f060b1ffa..ee167a953d 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -38,9 +38,9 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) : // ID of compute chunk/atom - int n = strlen(arg[6]) + 1; + int n = strlen(arg[3]) + 1; idchunk = new char[n]; - strcpy(idchunk,arg[6]); + strcpy(idchunk,arg[3]); init(); @@ -84,13 +84,14 @@ void ComputeMSDChunk::init() void ComputeMSDChunk::setup() { if (!firstflag) return; + compute_array(); firstflag = 0; - compute_array(); for (int i = 0; i < nchunk; i++) { cominit[i][0] = comall[i][0]; cominit[i][1] = comall[i][1]; cominit[i][2] = comall[i][2]; + msd[i][0] = msd[i][1] = msd[i][2] = msd[i][3] = 0.0; } } @@ -161,7 +162,7 @@ void ComputeMSDChunk::compute_array() } // MSD is difference between current and initial COM - // cominit does not yet exist when called from constructor + // cominit does not yet exist when called first time from setup() if (firstflag) return; diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 0568e23649..220f1e9da5 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -38,9 +38,9 @@ ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) : // ID of compute chunk/atom - int n = strlen(arg[6]) + 1; + int n = strlen(arg[3]) + 1; idchunk = new char[n]; - strcpy(idchunk,arg[6]); + strcpy(idchunk,arg[3]); init(); diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index d7d7b83426..0fcb22ce12 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -40,9 +40,9 @@ ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) : // ID of compute chunk/atom - int n = strlen(arg[6]) + 1; + int n = strlen(arg[3]) + 1; idchunk = new char[n]; - strcpy(idchunk,arg[6]); + strcpy(idchunk,arg[3]); init();