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This commit is contained in:
Axel Kohlmeyer
2024-06-25 19:40:07 -04:00
parent 03695ac9b1
commit 0b0ec155ca
4 changed files with 6 additions and 6 deletions
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2
doc/src/pair_dpd_coul_slater_long.rst
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@ -25,7 +25,7 @@ Examples
.. code-block:: LAMMPS
pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0
pair_coeff 1 1 78.0 4.5 # not charged by default
pair_coeff 2 2 78.0 4.5 yes

6
src/ML-POD/eapod.cpp
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@ -1447,7 +1447,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x,
Njmax = Nj;
free_temp_memory();
allocate_temp_memory(Njmax);
if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax);
if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax);
}
double *rij = &tmpmem[0]; // 3*Nj
@ -1490,7 +1490,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *x,
Njmax = Nj;
free_temp_memory();
allocate_temp_memory(Njmax);
if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax);
if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax);
}
double *rij = &tmpmem[0]; // 3*Nj
@ -1547,7 +1547,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *probd
Njmax = Nj;
free_temp_memory();
allocate_temp_memory(Njmax);
if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax);
if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax);
}
double *rij = &tmpmem[0]; // 3*Nj

2
src/ML-POD/fitpod_command.cpp
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@ -1291,7 +1291,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data)
{
if (comm->me == 0)
utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n");
int nComponents = fastpodptr->nComponents;
int Mdesc = fastpodptr->Mdesc;
int nClusters = fastpodptr->nClusters;

2
src/ML-POD/fitpod_command.h
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@ -139,7 +139,7 @@ private:
neighborstruct nb;
class EAPOD *fastpodptr;
// functions for collecting/collating arrays
// functions for collecting/collating arrays
void podCumsum(int *output, int *input, int length);
double podArrayNorm(double *a, int n);
double podArrayErrorNorm(double *a, double *b, int n);