Task 38643420

Name shp2_A22_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8742_2
Workunit 31589741
Created 7 May 2026, 13:46:14 UTC
Sent 7 May 2026, 13:46:18 UTC
Report deadline 12 May 2026, 13:46:18 UTC
Received 7 May 2026, 14:00:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 550864
Run time 11 min 20 sec
CPU time 10 min 17 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,033.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.59 MB
Peak swap size 3.80 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:47:34 (2020): wrapper (7.9.26016): starting
09:47:34 (2020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
09:47:45 (2020): Library/usr/bin/tar.exe exited; CPU time 0.062500
09:47:45 (2020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'P:\BOINC\data\slots\5\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'P:\BOINC\data\slots\5\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "P:\BOINC\data\slots\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "P:\BOINC\data\slots\5\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
09:58:25 (2020): C:/Windows/system32/cmd.exe exited; CPU time 616.937500
09:58:25 (2020): app exit status: 0x16
09:58:25 (2020): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 8730169 bytes.
Dumping objects ->
{3835191} normal block at 0x00000211175D7830, 48 bytes long.
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{3835180} normal block at 0x00000211190A75A0, 32 bytes long.
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{3835169} normal block at 0x00000211190A71E0, 32 bytes long.
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{3835158} normal block at 0x00000211190A7660, 32 bytes long.
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{3835147} normal block at 0x00000211190A7120, 32 bytes long.
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{3835116} normal block at 0x00000211175D76E0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x00000211175A8570, 8 bytes long.
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{3833953} normal block at 0x00000211175A8890, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000211175B1D90, 260 bytes long.
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{293} normal block at 0x00000211175ADB60, 80 bytes long.
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{292} normal block at 0x00000211175B3000, 16 bytes long.
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{291} normal block at 0x00000211175B3320, 16 bytes long.
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{290} normal block at 0x00000211175AED30, 32 bytes long.
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{289} normal block at 0x00000211175B2D80, 16 bytes long.
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{288} normal block at 0x00000211175B3550, 16 bytes long.
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{287} normal block at 0x00000211175B3730, 16 bytes long.
 Data: <8O[             > 38 4F 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000211175B3780, 16 bytes long.
 Data: < O[             > 10 4F 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000211175AD070, 48 bytes long.
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{284} normal block at 0x00000211175B3500, 16 bytes long.
 Data: <&#248;&#218;Z             > F8 DA 5A 17 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000211175AE670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000211175B3820, 16 bytes long.
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{280} normal block at 0x00000211175B35A0, 16 bytes long.
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{279} normal block at 0x00000211175B3BE0, 16 bytes long.
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{278} normal block at 0x00000211175B2DD0, 16 bytes long.
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{277} normal block at 0x00000211175B39B0, 16 bytes long.
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{276} normal block at 0x00000211175B3140, 16 bytes long.
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{275} normal block at 0x00000211175AE310, 32 bytes long.
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{274} normal block at 0x00000211175B31E0, 16 bytes long.
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{273} normal block at 0x00000211175AD9E0, 320 bytes long.
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{272} normal block at 0x00000211175B34B0, 16 bytes long.
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{271} normal block at 0x00000211175B3460, 16 bytes long.
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{270} normal block at 0x00000211175AEC70, 32 bytes long.
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{269} normal block at 0x00000211175B3B90, 16 bytes long.
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{268} normal block at 0x00000211175AE610, 32 bytes long.
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{267} normal block at 0x00000211175B36E0, 16 bytes long.
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{266} normal block at 0x00000211175B3AF0, 16 bytes long.
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{265} normal block at 0x00000211175B2D30, 16 bytes long.
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{264} normal block at 0x00000211175B3280, 16 bytes long.
 Data: <pM[             > 70 4D 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211175B2EC0, 16 bytes long.
 Data: <HM[             > 48 4D 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000211175B3910, 16 bytes long.
 Data: < M[             > 20 4D 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211175B3230, 16 bytes long.
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{259} normal block at 0x00000211175ACCF0, 40 bytes long.
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{258} normal block at 0x00000211175B3190, 16 bytes long.
 Data: < M[             > 00 4D 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000211175B3AA0, 16 bytes long.
 Data: <&#216;L[             > D8 4C 5B 17 11 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000211175AECD0, 32 bytes long.
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{255} normal block at 0x00000211175B3A50, 16 bytes long.
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{254} normal block at 0x00000211175B4CB0, 992 bytes long.
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{90} normal block at 0x00000211175AEE50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000211175A8390, 16 bytes long.
 Data: < &#211;Z             > 10 D3 5A 17 11 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000211175AD310, 40 bytes long.
 Data: < &#131;Z     P&#238;Z     > 90 83 5A 17 11 02 00 00 50 EE 5A 17 11 02 00 00 
{67} normal block at 0x00000211175A8B10, 16 bytes long.
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{66} normal block at 0x00000211175A82F0, 16 bytes long.
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{65} normal block at 0x00000211175A8250, 16 bytes long.
 Data: <&#248;W+0&#247;           > F8 57 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211175A81B0, 16 bytes long.
 Data: <&#216;W+0&#247;           > D8 57 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211175A8070, 16 bytes long.
 Data: <P +0&#247;           > 50 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000211175A8520, 16 bytes long.
 Data: <0 +0&#247;           > 30 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000211175A8AC0, 16 bytes long.
 Data: <&#224; +0&#247;           > E0 02 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000211175A87F0, 16 bytes long.
 Data: <  +0&#247;           > 10 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000211175A8ED0, 16 bytes long.
 Data: <p +0&#247;           > 70 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000211175A8A70, 16 bytes long.
 Data: < &#192;)0&#247;           > 18 C0 29 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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