Unverified Commit 4243af30 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

properly store 64-bit integers for next_reneighbor into double type buffers for restarts of fixes 

also store number of attemps and number of successes in restart and retrieve those from it
parent daac3f71

src/MC/fix_atom_swap.cpp

+8 −3
Original line number Diff line number Diff line
@@ -771,10 +771,12 @@ double FixAtomSwap::memory_usage() 
void FixAtomSwap::write_restart(FILE *fp)

{

  int n = 0;

  double list[4];

  double list[6];

  list[n++] = random_equal->state();

  list[n++] = random_unequal->state();

  list[n++] = next_reneighbor;

  list[n++] = ubuf(next_reneighbor).d;

  list[n++] = nswap_attempts;

  list[n++] = nswap_successes;



  if (comm->me == 0) {

    int size = n * sizeof(double);
@@ -798,5 +800,8 @@ void FixAtomSwap::restart(char *buf) 
  seed = static_cast<int> (list[n++]);

  random_unequal->reset(seed);



  next_reneighbor = static_cast<int> (list[n++]);

  next_reneighbor = (bigint) ubuf(list[n++]).i;



  nswap_attempts = static_cast<int>(list[n++]);

  nswap_successes = static_cast<int>(list[n++]);

}

src/MC/fix_gcmc.cpp

+21 −3
Original line number Diff line number Diff line
@@ -2531,10 +2531,19 @@ double FixGCMC::memory_usage() 
void FixGCMC::write_restart(FILE *fp)

{

  int n = 0;

  double list[4];

  double list[12];

  list[n++] = random_equal->state();

  list[n++] = random_unequal->state();

  list[n++] = next_reneighbor;

  list[n++] = ubuf(next_reneighbor).d;

  list[n++] = ntranslation_attempts;

  list[n++] = ntranslation_successes;

  list[n++] = nrotation_attempts;

  list[n++] = nrotation_successes;

  list[n++] = ndeletion_attempts;

  list[n++] = ndeletion_successes;

  list[n++] = ninsertion_attempts;

  list[n++] = ninsertion_successes;





  if (comm->me == 0) {

    int size = n * sizeof(double);
@@ -2558,7 +2567,16 @@ void FixGCMC::restart(char *buf) 
  seed = static_cast<int> (list[n++]);

  random_unequal->reset(seed);



  next_reneighbor = static_cast<int> (list[n++]);

  next_reneighbor = (bigint) ubuf(list[n++]).i;



  ntranslation_attempts  = list[n++];

  ntranslation_successes = list[n++];

  nrotation_attempts     = list[n++];

  nrotation_successes    = list[n++];

  ndeletion_attempts     = list[n++];

  ndeletion_successes    = list[n++];

  ninsertion_attempts    = list[n++];

  ninsertion_successes   = list[n++];

}



void FixGCMC::grow_molecule_arrays(int nmolatoms) {

src/MISC/fix_deposit.cpp

+2 −2
Original line number Diff line number Diff line
@@ -802,7 +802,7 @@ void FixDeposit::write_restart(FILE *fp) 
  list[n++] = random->state();

  list[n++] = ninserted;

  list[n++] = nfirst;

  list[n++] = next_reneighbor;

  list[n++] = ubuf(next_reneighbor).d;



  if (comm->me == 0) {

    int size = n * sizeof(double);
@@ -823,7 +823,7 @@ void FixDeposit::restart(char *buf) 
  seed = static_cast<int> (list[n++]);

  ninserted = static_cast<int> (list[n++]);

  nfirst = static_cast<int> (list[n++]);

  next_reneighbor = static_cast<int> (list[n++]);

  next_reneighbor = (bigint) ubuf(list[n++]).i;



  random->reset(seed);

}

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