[gmx-users] LINCS error with 3.3

[Yang Ye]

Hi, Eric

We tried to use release-3.3 to continue the running our existing 
simulations, on two platforms (x86_64 and alpha), with two systems (one 
big and one small ~20000 atoms). But we got lots of LINCS warning for 
both of them within 30 steps of the simulation, e.g.

Step 22, time 0.044 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max inf (between atoms 74 and 75) rms inf
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
     71     72   90.0    0.1090   0.8407      0.1090
     74     75   90.0    0.1090 
311257572943502531345973775419542153121393363270638764032.0000      0.1090
     93     94   90.0    0.1090      inf      0.1090
     93     95   90.0    0.1090      inf      0.1090

release-3.3 also generate lots of LINCS warnings with newly started system.

Please advice whether you need more information to diagnose this?