- /* 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);
- moldyn->p_sum+=moldyn->p;
- moldyn->p_avg=moldyn->p_sum/
- (moldyn->total_steps+1-moldyn->avg_skip);
- }
+ /* pressure (atom virials) */
+ moldyn->p=2.0*moldyn->ekin+moldyn->virial;
+ moldyn->p/=(3.0*moldyn->volume);