Loading src/USER-MISC/compute_temp_rotate.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -78,11 +78,9 @@ void ComputeTempRotate::setup() void ComputeTempRotate::dof_compute() { adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; if (dof < 0.0 && natoms > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } Loading Loading @@ -144,6 +142,8 @@ double ComputeTempRotate::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading src/compute.h +1 −0 Original line number Diff line number Diff line Loading @@ -137,6 +137,7 @@ class Compute : protected Pointers { protected: int instance_me; // which Compute class instantiation I am double natoms_temp; // # of atoms used for temperature calculation int extra_dof; // extra DOF for temperature computes int fix_dof; // DOF due to fixes int dynamic; // recount atoms for temperature computes Loading src/compute_temp.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -61,11 +61,9 @@ void ComputeTemp::setup() void ComputeTemp::dof_compute() { adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; //if (dof < 0.0 && natoms > 0.0) // error->all(FLERR,"Temperature compute degrees of freedom < 0"); if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } Loading Loading @@ -98,6 +96,8 @@ double ComputeTemp::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading src/compute_temp_chunk.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -288,10 +288,10 @@ double ComputeTempChunk::compute_scalar() MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); double dof = nchunk*cdof + adof*allcount; if (dof < 0.0 && allcount > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); double tfactor = 0.0; if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); if (dof < 0.0 && allcount > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading src/compute_temp_com.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -70,11 +70,9 @@ void ComputeTempCOM::setup() void ComputeTempCOM::dof_compute() { adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; if (dof < 0.0 && natoms > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } Loading Loading @@ -113,6 +111,8 @@ double ComputeTempCOM::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading Loading
src/USER-MISC/compute_temp_rotate.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -78,11 +78,9 @@ void ComputeTempRotate::setup() void ComputeTempRotate::dof_compute() { adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; if (dof < 0.0 && natoms > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } Loading Loading @@ -144,6 +142,8 @@ double ComputeTempRotate::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading
src/compute.h +1 −0 Original line number Diff line number Diff line Loading @@ -137,6 +137,7 @@ class Compute : protected Pointers { protected: int instance_me; // which Compute class instantiation I am double natoms_temp; // # of atoms used for temperature calculation int extra_dof; // extra DOF for temperature computes int fix_dof; // DOF due to fixes int dynamic; // recount atoms for temperature computes Loading
src/compute_temp.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -61,11 +61,9 @@ void ComputeTemp::setup() void ComputeTemp::dof_compute() { adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; //if (dof < 0.0 && natoms > 0.0) // error->all(FLERR,"Temperature compute degrees of freedom < 0"); if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } Loading Loading @@ -98,6 +96,8 @@ double ComputeTemp::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading
src/compute_temp_chunk.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -288,10 +288,10 @@ double ComputeTempChunk::compute_scalar() MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); double dof = nchunk*cdof + adof*allcount; if (dof < 0.0 && allcount > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); double tfactor = 0.0; if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); if (dof < 0.0 && allcount > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading
src/compute_temp_com.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -70,11 +70,9 @@ void ComputeTempCOM::setup() void ComputeTempCOM::dof_compute() { adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; if (dof < 0.0 && natoms > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } Loading Loading @@ -113,6 +111,8 @@ double ComputeTempCOM::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } Loading
