10 |
|
#endif // is_mpi |
11 |
|
|
12 |
|
|
13 |
+ |
#ifdef PROFILE |
14 |
+ |
#include "mdProfile.hpp" |
15 |
+ |
#endif |
16 |
+ |
|
17 |
|
#include "simError.h" |
18 |
|
#include "ForceFields.hpp" |
19 |
|
#include "Atom.hpp" |
54 |
|
entry_plug->atoms[i]->zeroForces(); |
55 |
|
} |
56 |
|
|
57 |
+ |
#ifdef PROFILE |
58 |
+ |
startProfile(pro7); |
59 |
+ |
#endif |
60 |
+ |
|
61 |
|
for(i=0; i<entry_plug->n_mol; i++ ){ |
62 |
|
entry_plug->molecules[i].calcForces(); |
63 |
|
} |
64 |
|
|
65 |
+ |
#ifdef PROFILE |
66 |
+ |
endProfile( pro7 ); |
67 |
+ |
#endif |
68 |
+ |
|
69 |
|
config = entry_plug->getConfiguration(); |
70 |
|
|
71 |
|
frc = config->getFrcArray(); |
81 |
|
entry_plug->tau[i] = 0.0; |
82 |
|
} |
83 |
|
|
72 |
– |
std::cerr << "before\n" |
73 |
– |
<< " force[0] = " << frc[0] << "\n" |
74 |
– |
<< " pos[0] = " << pos[0] << "\n" |
75 |
– |
<< " trq[0] = " << trq[0] << "\n" |
76 |
– |
<< " A[0] = " << A[0] << "\n" |
77 |
– |
<< " tau = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n" |
78 |
– |
<< " " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n" |
79 |
– |
<< " " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n"; |
84 |
|
|
85 |
+ |
#ifdef PROFILE |
86 |
+ |
startProfile(pro8); |
87 |
+ |
#endif |
88 |
+ |
|
89 |
|
fortranForceLoop( pos, |
90 |
|
A, |
91 |
|
u_l, |
97 |
|
&passedCalcStress, |
98 |
|
&isError ); |
99 |
|
|
100 |
+ |
#ifdef PROFILE |
101 |
+ |
endProfile(pro8); |
102 |
+ |
#endif |
103 |
|
|
93 |
– |
std::cerr << "after\n" |
94 |
– |
<< " force[0] = " << frc[0] << "\n" |
95 |
– |
<< " pos[0] = " << pos[0] << "\n" |
96 |
– |
<< " trq[0] = " << trq[0] << "\n" |
97 |
– |
<< " A[0] = " << A[0] << "\n" |
98 |
– |
<< " tau = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n" |
99 |
– |
<< " " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n" |
100 |
– |
<< " " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n"; |
104 |
|
|
105 |
|
if( isError ){ |
106 |
|
sprintf( painCave.errMsg, |