Task 38644951

Name shp2_A26_A17_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3233_8
Workunit 31589761
Created 10 May 2026, 21:06:04 UTC
Sent 10 May 2026, 21:06:10 UTC
Report deadline 15 May 2026, 21:06:10 UTC
Received 13 May 2026, 3:39:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 400693
Run time 3 hours 47 min 47 sec
CPU time 3 hours 39 min 6 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.72 MB
Peak swap size 3.79 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
01:54:47 (9676): wrapper (7.9.26016): starting
01:54:47 (9676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
01:54:54 (9676): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:54:54 (9676): 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 'C:\ProgramData\BOINC\slots\8\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 'C:\ProgramData\BOINC\slots\8\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 "C:\ProgramData\BOINC\slots\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\8\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
05:38:56 (9676): C:/Windows/system32/cmd.exe exited; CPU time 13146.250000
05:38:56 (9676): app exit status: 0x16
05:38:56 (9676): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 bytes in 8 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: 149042595 bytes.
Dumping objects ->
{3835132} normal block at 0x0000024C7A6D6B10, 48 bytes long.
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{3835121} normal block at 0x0000024C7A6D6170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x0000024C7A6D6640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x0000024C7A6D6A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x0000024C7A6D6090, 48 bytes long.
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{3835057} normal block at 0x0000024C7C112410, 64 bytes long.
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{3835046} normal block at 0x0000024C7A6FF870, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835043} normal block at 0x0000024C7A6A7F10, 8 bytes long.
 Data: <  azL   > 00 00 61 7A 4C 02 00 00 
{3834495} normal block at 0x0000024C7A6FF7A0, 145 bytes long.
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{3833955} normal block at 0x0000024C7A6A7D30, 8 bytes long.
 Data: <   |L   > 10 11 17 7C 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024C7A6B3A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024C7A6960D0, 80 bytes long.
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{293} normal block at 0x0000024C7A6B2BF0, 16 bytes long.
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{292} normal block at 0x0000024C7A6B2BA0, 16 bytes long.
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{291} normal block at 0x0000024C7A6ACC40, 32 bytes long.
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{290} normal block at 0x0000024C7A6B2100, 16 bytes long.
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{289} normal block at 0x0000024C7A6B2060, 16 bytes long.
 Data: <06kzL           > 30 36 6B 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C7A6B2B50, 16 bytes long.
 Data: < 6kzL           > 08 36 6B 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C7A6B2240, 16 bytes long.
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{286} normal block at 0x0000024C7A6AE2F0, 48 bytes long.
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{285} normal block at 0x0000024C7A6B2B00, 16 bytes long.
 Data: <h`izL           > 68 60 69 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024C7A6AC340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024C7A6B2AB0, 16 bytes long.
 Data: <@`izL           > 40 60 69 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C7A6B2830, 16 bytes long.
 Data: < `izL           > 18 60 69 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C7A6B26F0, 16 bytes long.
 Data: <&#240;_izL           > F0 5F 69 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C7A6B2150, 16 bytes long.
 Data: <&#200;_izL           > C8 5F 69 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C7A6B2EC0, 16 bytes long.
 Data: <&#160;_izL           > A0 5F 69 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C7A6B2A60, 16 bytes long.
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{276} normal block at 0x0000024C7A6ACA00, 32 bytes long.
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{275} normal block at 0x0000024C7A6B2790, 16 bytes long.
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{274} normal block at 0x0000024C7A695F50, 320 bytes long.
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{273} normal block at 0x0000024C7A6B20B0, 16 bytes long.
 Data: <&#192;5kzL           > C0 35 6B 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C7A6B2010, 16 bytes long.
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{271} normal block at 0x0000024C7A6AC0A0, 32 bytes long.
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{270} normal block at 0x0000024C7A6B2E20, 16 bytes long.
 Data: <p5kzL           > 70 35 6B 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024C7A6ACB20, 32 bytes long.
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{268} normal block at 0x0000024C7A6B2A10, 16 bytes long.
 Data: <&#184;4kzL           > B8 34 6B 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C7A6B2E70, 16 bytes long.
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{266} normal block at 0x0000024C7A6B2380, 16 bytes long.
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{265} normal block at 0x0000024C7A6B2DD0, 16 bytes long.
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{264} normal block at 0x0000024C7A6B26A0, 16 bytes long.
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{263} normal block at 0x0000024C7A6B2650, 16 bytes long.
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{261} normal block at 0x0000024C7A6B2F10, 16 bytes long.
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{260} normal block at 0x0000024C7A6ADE90, 40 bytes long.
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{259} normal block at 0x0000024C7A6B2560, 16 bytes long.
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{258} normal block at 0x0000024C7A6B1FC0, 16 bytes long.
 Data: <&#168;3kzL           > A8 33 6B 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024C7A6AC2E0, 32 bytes long.
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{256} normal block at 0x0000024C7A6B21A0, 16 bytes long.
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{255} normal block at 0x0000024C7A6B3380, 992 bytes long.
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{91} normal block at 0x0000024C7A6AC820, 32 bytes long.
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{90} normal block at 0x0000024C7A6A7510, 16 bytes long.
 Data: <0&#225;jzL           > 30 E1 6A 7A 4C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024C7A6AE130, 40 bytes long.
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{68} normal block at 0x0000024C7A6A7A60, 16 bytes long.
 Data: < &#234;&#252;&#135;&#247;           > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024C7A6A8140, 16 bytes long.
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{66} normal block at 0x0000024C7A6A7290, 16 bytes long.
 Data: <&#248;W&#249;&#135;&#247;           > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C7A6A7A10, 16 bytes long.
 Data: <&#216;W&#249;&#135;&#247;           > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C7A6A7C90, 16 bytes long.
 Data: <P &#249;&#135;&#247;           > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C7A6A7EC0, 16 bytes long.
 Data: <0 &#249;&#135;&#247;           > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C7A6A7790, 16 bytes long.
 Data: <&#224; &#249;&#135;&#247;           > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024C7A6A7E70, 16 bytes long.
 Data: <  &#249;&#135;&#247;           > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024C7A6A7970, 16 bytes long.
 Data: <p &#249;&#135;&#247;           > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024C7A6A74C0, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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