Hello
So, I am running a calculation with three structures with string method and my job got terminated because of time issues earlier so I restarted the calculations thinking it should be now faster since a lot of the beads were already done. I follow the procedure with first keeping the end points frozen for 10 beads and then relaxing them for the next 20 beads. The first aprt with ten beads went fine with no issues ....it gave me error when it wanted to start with the relaxed string options:
error:
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movecs_converged: error reading file 0
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An error occured while trying to read or write to disk space
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with "grep @ file name" I can see this:
@zts
@zts String method.
@zts Temperature = 0.00000
@zts Covergence Tolerance = 0.00010
@zts Step Size = 0.10000
@zts Maximum Time Steps = 50
@zts Number of replicas = 10
@zts Number of histories = 10
@zts String Interpolator = 1
@zts First Replica = frozen
@zts Last Replica = frozen
@zts
@zts Step xrms xmax E start E middle E end E max E average
@zts 1 0.000774 0.027004 -1027.3996357 -1027.3851099 -1027.4013452 -1027.3805271 -1027.3900966
@zts 2 0.005263 0.134959 -1027.3996357 -1027.3853458 -1027.4013452 -1027.3806987 -1027.3902211
@zts 3 0.005355 0.148016 -1027.3996357 -1027.3855811 -1027.4013452 -1027.3808742 -1027.3903485
@zts 4 0.004756 0.128459 -1027.3996357 -1027.3857994 -1027.4013452 -1027.3810446 -1027.3904662
@zts 5 0.004039 0.110665 -1027.3996357 -1027.3859898 -1027.4013452 -1027.3812015 -1027.3905680
......
@zts 49 0.000967 0.035678 -1027.3996357 -1027.3876184 -1027.4013452 -1027.3830558 -1027.3914679
@zts 50 0.000690 0.026192 -1027.3996357 -1027.3876188 -1027.4013452 -1027.3830564 -1027.3914681
@zts The string calculation failed to converge
@zts Bead number 1 Potential Energy = -1027.399635704208
@zts Bead number 2 Potential Energy = -1027.393989225729
@zts Bead number 3 Potential Energy = -1027.383056369312
@zts Bead number 4 Potential Energy = -1027.385918770380
@zts Bead number 5 Potential Energy = -1027.387049562272
@zts Bead number 6 Potential Energy = -1027.387618831091
@zts Bead number 7 Potential Energy = -1027.388055164772
@zts Bead number 8 Potential Energy = -1027.391058326858
@zts Bead number 9 Potential Energy = -1027.396954104981
@zts Bead number 10 Potential Energy = -1027.401345157048
@zts
@zts String method.
@zts Temperature = 0.00000
@zts Covergence Tolerance = 0.00010
@zts Step Size = 0.10000
@zts Maximum Time Steps = 100
@zts Number of replicas = 20
@zts Number of histories = 10
@zts String Interpolator = 1
@zts First Replica = moves
@zts Last Replica = moves
@zts
@zts Step xrms xmax E start E middle E end E max E average
and thats the last part
I am not sure why I get this error.
any suggestions??
Pansy
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