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add compute_t_prim for method=PIMD

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Yifan Li
2024-03-20 14:06:44 -04:00
parent b620c52b58
commit 2eb1ce98d9
1 changed files with 1 additions and 0 deletions
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src/REPLICA/fix_pimd_langevin.cpp
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@ -696,6 +696,7 @@ void FixPIMDLangevin::post_force(int /*flag*/)
inter_replica_comm(x); inter_replica_comm(x);
spring_force(); spring_force();
compute_spring_energy(); compute_spring_energy();
compute_t_prim();
if (mapflag) { if (mapflag) {
for (int i = 0; i < nlocal; i++) { domain->unmap_inv(x[i], image[i]); } for (int i = 0; i < nlocal; i++) { domain->unmap_inv(x[i], image[i]); }
} }