- /* virial sum and mean virial */
- moldyn->virial_sum+=v;
- if(moldyn->total_steps>=moldyn->mean_skip)
- moldyn->mean_v=moldyn->virial_sum/
- (moldyn->total_steps+1-moldyn->mean_skip);
-
- /* assume up to date kinetic energy */
- moldyn->p=2.0*moldyn->ekin+moldyn->mean_v;
- moldyn->p/=(3.0*moldyn->volume);
- if(moldyn->total_steps>=moldyn->mean_skip) {
+ /* virial sum and average virial */
+ if(moldyn->total_steps>=moldyn->avg_skip) {
+ moldyn->virial_sum+=v;
+ moldyn->virial_avg=moldyn->virial_sum/
+ (moldyn->total_steps+1-moldyn->avg_skip);
+ moldyn->p=2.0*moldyn->k_avg+moldyn->virial_avg;
+ moldyn->p/=(3.0*moldyn->volume);