Testing gromacs-vanilla
The tests described in the following tables were performed on November 01, 2026 to test whether the interface between gromacs-vanilla and the master version of PLUMED is working correctly.
WARNING: gromacs-vanilla does not pass the energy to PLUMED
Basic functionalities
| Description of test | Status |
|---|---|
| MD code number of atoms passed correctly |  |
| MD code positions passed correctly | |
| MD code cell vectors passed correctly | |
| MD timestep passed correctly | |
| MD code masses passed correctly | |
| MD code charges passed correctly | |
| PLUMED forces passed correctly | |
Tests on virial
| Description of test | Status |
|---|---|
| PLUMED virial passed correctly | |
Regression tests
Tests specific to gromacs-vanilla: the results and the numbers are in this report.
| Description of test | Status |
|---|---|
| energy: ENERGY equals the potential energy of GROMACS at every step, on 1 and 2 ranks |  |
| pull: a RESTRAINT on the distance of two water oxygens acts as the GROMACS pull code: same positions over 20 steps, forces at step 0, and virial every 5 steps (the virial is computed on those steps only) |  |
| pull-dd: as pull, on 2 ranks | |
| pull-energy: as pull, with ENERGY in the PLUMED input (PLUMED then runs when the energy is complete) | |
| pull-mts: as pull, with multiple time stepping and ENERGY needed on the slow steps | |
| mts-fast-step: with multiple time stepping, mdrun stops with an error if PLUMED needs the energy on a fast step | |
| vsite: a RESTRAINT between two virtual sites (TIP4P M sites) acts the same with and without ENERGY in the PLUMED input (with ENERGY, PLUMED runs after GROMACS spread the forces on the virtual sites), on 1 and 2 ranks | |
| energy-bias: a bias s*ENERGY multiplies all the forces by 1+s, also with virtual sites | |
| energy-bias-dd: with a bias on ENERGY, the virial is the same on 1, 2 and 3 ranks | |
| em: energy minimization with a restraint: the same steps on 1 and 2 ranks, and with and without ENERGY (restraints between two oxygens and between two virtual sites) | |
| data: PLUMED gets the positions, box, masses, charges and time of GROMACS | |
| checkpoint: PLUMED writes its state (OPES STATE_WFILE with STORE_STATES) at the steps where GROMACS writes a checkpoint, on 1 and 2 ranks | |
| committor: COMMITTOR stops mdrun soon after committing, with a final checkpoint, on 1 and 2 ranks | |
| committor-walkers: with two simulations (-multidir), all of them stop when one commits | |
| rerun: a rerun of a trajectory gives the CVs that PLUMED computed in the run, on 1 and 2 ranks; a stop request (COMMITTOR) ends the rerun | |
| hrex: -hrex with two identical replicas: the PLUMED energy difference is 0 (1 and 2 ranks per replica), and PLUMED does not calculate again on the exchange steps (one COLVAR line per step, the expected hills) |  |
| shells: shell (polarizable) particles: PLUMED is applied once per step, also in a rerun, and mdrun warns when PLUMED needs the energy, which is the one before the shells are relaxed (or mdrun refuses shells) | |
| expanded: expanded ensemble: PLUMED’s lambda is the lambda state of GROMACS; with lmc-stats other than ‘no’, GROMACS still updates the weights | |
| md-vv: md-vv runs with PLUMED (the legacy patches use the legacy simulator, which supports it) | |
| replex-nex: replica exchange with -nex, which ignores the PLUMED bias, is refused | |
| replex-bias: temperature replica exchange with a PLUMED bias: the legacy patches add the bias to the exchange criterion; the native module refuses it with a clear error | |
| gpu-buffer-ops: with nonbonded and PME on the GPU, the restraint acts the same with GPU force buffer operations | |