30 |
|
} |
31 |
|
|
32 |
|
//outFile.setf( ios::scientific ); |
33 |
< |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n"; |
33 |
> |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n"; |
34 |
|
|
35 |
|
|
36 |
|
|
61 |
|
|
62 |
|
void StatWriter::writeStat( double currentTime ){ |
63 |
|
|
64 |
< |
double totE, potE, kinE, temp; |
64 |
> |
const double p_convert = 1.63882576e8; |
65 |
> |
double totE, potE, kinE, temp, press; |
66 |
|
|
67 |
|
totE = tStats->getTotalE(); |
68 |
|
potE = tStats->getPotential(); |
69 |
|
kinE = tStats->getKinetic(); |
70 |
|
temp = tStats->getTemperature(); |
71 |
+ |
press = tStats->getPressure()*p_convert; |
72 |
|
|
73 |
|
#ifdef IS_MPI |
74 |
|
if(worldRank == 0 ){ |
80 |
|
<< totE << "\t" |
81 |
|
<< potE << "\t" |
82 |
|
<< kinE << "\t" |
83 |
< |
<< temp << "\n"; |
83 |
> |
<< temp << "\t" |
84 |
> |
<< press << "\n"; |
85 |
|
outFile.flush(); |
86 |
|
|
87 |
|
#ifdef IS_MPI |