You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hi, nothing urgent about this but I noticed that single parameter optimization runs with workers fail with this error even before sending work to the worker jobs
Traceback (most recent call last):
File "/dfs6/pub/pbehara/bin/conda/fb_env/bin/ForceBalance.py", line 45, in Run_ForceBalance
optimizer.Run()
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/optimizer.py", line 319, in Run
xk = self.OptTab[self.jobtype]()
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/optimizer.py", line 943, in NewtonRaphson
return self.MainOptimizer(b_BFGS=0)
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/optimizer.py", line 493, in MainOptimizer
data = self.Objective.Full(xk,Ord,verbose=True)
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/objective.py", line 313, in Full
Objective = self.Target_Terms(vals, Order, verbose, customdir)
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/objective.py", line 216, in Target_Terms
Tgt.stage(mvals, AGrad = Order >= 1, AHess = Order >= 2, customdir=customdir)
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/target.py", line 637, in stage
self.submit_jobs(mvals, AGrad, AHess)
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/target.py", line 789, in submit_jobs
self.serialize_ff(mvals, outside="forcefield-remote")
File "/dfs6/pub/pbehara/bin/conda/fb_env/lib/python3.9/site-packages/forcebalance/target.py", line 745, in serialize_ff
if len(mvalsf) > 0 and np.max(np.abs(mvals - mvalsf)) != 0.0:
TypeError: len() of unsized object
the same input works fine when run directly without any worker jobs. Also, it works if I optimize two parameters instead of one. Attached a minimal example for testing. I tested this with 1.8.1, 1.9.0 and the latest release and it fails in all. forcebalance.zip
The text was updated successfully, but these errors were encountered:
Just ran into this; the issue is that if there is only one value in the mvals.txt file, np.loadtxt will create an "array" that holds only a scalar, and has no shape or len. The fix is to change the line to np.loadtxt("mvals.txt", ndmin=1).
Hi, nothing urgent about this but I noticed that single parameter optimization runs with workers fail with this error even before sending work to the worker jobs
the same input works fine when run directly without any worker jobs. Also, it works if I optimize two parameters instead of one. Attached a minimal example for testing. I tested this with 1.8.1, 1.9.0 and the latest release and it fails in all.
forcebalance.zip
The text was updated successfully, but these errors were encountered: