Dear Pro. Dubbledam
I have encounter a message from program as:
Realloc MaxNumberOfCoulombicSites: 4672
Realloc MaxNumberOfCoulombicSites: 5184
I lookup in the algorithms and I found three part of it: first time
// Read the definitions of the components
MaxNumberOfCoulombicSites=0;
LargestNumberOfCoulombicSites=0;
MaxNumberOfBondDipoleSites=0;
LargestNumberOfBondDipoleSites=0;
then
// components have been read and the maximum amount of molecules has been determined for NVT
if(!Swapable)
{
// the +1 molecule for the Widom particle insertion particle
MaxNumberOfCoulombicSites=LargestNumberOfCoulombicSites+2*MaxNumberOfBeads;
MaxNumberOfBondDipoleSites=LargestNumberOfBondDipoleSites+2*MaxNumberOfBeads;
Adsorbates=(ADSORBATE_MOLECULE**)calloc(NumberOfSystems,sizeof(ADSORBATE_MOLECULE*));
and then
// default: start with 512 atoms in addition to a possible framework
MaxNumberOfCoulombicSites=LargestNumberOfCoulombicSites+MAX2(MaxNumberOfBeads,512);
MaxNumberOfBondDipoleSites=LargestNumberOfBondDipoleSites+MAX2(MaxNumberOfBeads,512);
// default: start with 256 adsorbates
Adsorbates=(ADSORBATE_MOLECULE**)calloc(NumberOfSystems,sizeof(ADSORBATE_MOLECULE*));
for(i=0;i<NumberOfSystems;i++)
{
MaxNumberOfAdsorbateMolecules=256;
Adsorbates=(ADSORBATE_MOLECULE*)calloc(MaxNumberOfAdsorbateMolecules,sizeof(ADSORBATE_MOLECULE));
}
Does the message means that the number of adsorbates exceeds a specific number? does the system stuck in a loop or some thing like that?
I have encounter a message from program as:
Realloc MaxNumberOfCoulombicSites: 4672
Realloc MaxNumberOfCoulombicSites: 5184
I lookup in the algorithms and I found three part of it: first time
// Read the definitions of the components
MaxNumberOfCoulombicSites=0;
LargestNumberOfCoulombicSites=0;
MaxNumberOfBondDipoleSites=0;
LargestNumberOfBondDipoleSites=0;
then
// components have been read and the maximum amount of molecules has been determined for NVT
if(!Swapable)
{
// the +1 molecule for the Widom particle insertion particle
MaxNumberOfCoulombicSites=LargestNumberOfCoulombicSites+2*MaxNumberOfBeads;
MaxNumberOfBondDipoleSites=LargestNumberOfBondDipoleSites+2*MaxNumberOfBeads;
Adsorbates=(ADSORBATE_MOLECULE**)calloc(NumberOfSystems,sizeof(ADSORBATE_MOLECULE*));
and then
// default: start with 512 atoms in addition to a possible framework
MaxNumberOfCoulombicSites=LargestNumberOfCoulombicSites+MAX2(MaxNumberOfBeads,512);
MaxNumberOfBondDipoleSites=LargestNumberOfBondDipoleSites+MAX2(MaxNumberOfBeads,512);
// default: start with 256 adsorbates
Adsorbates=(ADSORBATE_MOLECULE**)calloc(NumberOfSystems,sizeof(ADSORBATE_MOLECULE*));
for(i=0;i<NumberOfSystems;i++)
{
MaxNumberOfAdsorbateMolecules=256;
Adsorbates=(ADSORBATE_MOLECULE*)calloc(MaxNumberOfAdsorbateMolecules,sizeof(ADSORBATE_MOLECULE));
}
Does the message means that the number of adsorbates exceeds a specific number? does the system stuck in a loop or some thing like that?