Task 38643173

Name shp2_A09_A08_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7471_2
Workunit 31589637
Created 7 May 2026, 10:57:36 UTC
Sent 7 May 2026, 10:57:44 UTC
Report deadline 12 May 2026, 10:57:44 UTC
Received 7 May 2026, 11:05:10 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 573558
Run time 4 min 54 sec
CPU time 3 min 47 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,851.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.84 MB
Peak swap size 3.27 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:58:59 (45492): wrapper (7.9.26016): starting
03:58:59 (45492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
03:59:19 (45492): Library/usr/bin/tar.exe exited; CPU time 0.109375
03:59:19 (45492): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
04:03:24 (45492): C:/Windows/system32/cmd.exe exited; CPU time 227.453125
04:03:24 (45492): app exit status: 0x16
04:03:24 (45492): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 4778919 bytes.
Dumping objects ->
{3835215} normal block at 0x00000237813A47D0, 48 bytes long.
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{3835204} normal block at 0x00000237813A4530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000237813A4990, 48 bytes long.
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{3835182} normal block at 0x00000237813A4B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x00000237813A48B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x0000023783097D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835129} normal block at 0x00000237813FAEE0, 140 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) : {3835126} normal block at 0x000002378139D5C0, 8 bytes long.
 Data: <  &#150; 7   > 00 00 96 81 37 02 00 00 
{3834525} normal block at 0x00000237813FCA80, 140 bytes long.
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{3833943} normal block at 0x000002378139DF20, 8 bytes long.
 Data: <&#208;&#233;G 7   > D0 E9 47 81 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000237813909D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023781392400, 80 bytes long.
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{287} normal block at 0x00000237813A5900, 16 bytes long.
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{286} normal block at 0x00000237813A51D0, 16 bytes long.
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{285} normal block at 0x00000237813A1430, 32 bytes long.
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{284} normal block at 0x00000237813A5130, 16 bytes long.
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{283} normal block at 0x00000237813A56D0, 16 bytes long.
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{282} normal block at 0x00000237813A5A90, 16 bytes long.
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{281} normal block at 0x00000237813A5950, 16 bytes long.
 Data: <0d: 7           > 30 64 3A 81 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002378138EF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000237813A5A40, 16 bytes long.
 Data: <  9 7           > 98 08 39 81 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237813A1D30, 32 bytes long.
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{277} normal block at 0x00000237813A5B30, 16 bytes long.
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{275} normal block at 0x00000237813A5590, 16 bytes long.
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{274} normal block at 0x00000237813A5630, 16 bytes long.
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{273} normal block at 0x00000237813A4FF0, 16 bytes long.
 Data: <&#248; 9 7           > F8 07 39 81 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000237813A5180, 16 bytes long.
 Data: <&#208; 9 7           > D0 07 39 81 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237813A5540, 16 bytes long.
 Data: <&#168; 9 7           > A8 07 39 81 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237813A14F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000237813A50E0, 16 bytes long.
 Data: <  9 7           > 80 07 39 81 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023781390780, 320 bytes long.
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{267} normal block at 0x00000237813A5AE0, 16 bytes long.
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{266} normal block at 0x00000237813A5D60, 16 bytes long.
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{265} normal block at 0x00000237813A1D90, 32 bytes long.
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{264} normal block at 0x00000237813A5310, 16 bytes long.
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{263} normal block at 0x00000237813A1910, 32 bytes long.
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{262} normal block at 0x00000237813A5810, 16 bytes long.
 Data: < c: 7           > 08 63 3A 81 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000237813A5450, 16 bytes long.
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{260} normal block at 0x00000237813A4FA0, 16 bytes long.
 Data: <&#184;b: 7           > B8 62 3A 81 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237813A5680, 16 bytes long.
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{258} normal block at 0x00000237813A5400, 16 bytes long.
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{257} normal block at 0x00000237813A4F00, 16 bytes long.
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{255} normal block at 0x00000237813A58B0, 16 bytes long.
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{254} normal block at 0x000002378138EFA0, 40 bytes long.
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{253} normal block at 0x00000237813A54F0, 16 bytes long.
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{252} normal block at 0x00000237813A55E0, 16 bytes long.
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{251} normal block at 0x00000237813A1BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000237813A4F50, 16 bytes long.
 Data: <&#208;a: 7           > D0 61 3A 81 37 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000237813A61D0, 992 bytes long.
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{85} normal block at 0x00000237813A1370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002378139DE80, 16 bytes long.
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{83} normal block at 0x000002378138C760, 40 bytes long.
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{62} normal block at 0x000002378139D570, 16 bytes long.
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{61} normal block at 0x000002378139D2A0, 16 bytes long.
 Data: <@&#233;&#161;&#168;&#247;           > 40 E9 A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002378139DE30, 16 bytes long.
 Data: <&#248;W&#158;&#168;&#247;           > F8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002378139D930, 16 bytes long.
 Data: <&#216;W&#158;&#168;&#247;           > D8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002378139E0B0, 16 bytes long.
 Data: <P &#158;&#168;&#247;           > 50 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002378139D660, 16 bytes long.
 Data: <0 &#158;&#168;&#247;           > 30 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002378139D250, 16 bytes long.
 Data: <&#224; &#158;&#168;&#247;           > E0 02 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002378139DD90, 16 bytes long.
 Data: <  &#158;&#168;&#247;           > 10 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002378139D610, 16 bytes long.
 Data: <p &#158;&#168;&#247;           > 70 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002378139D7A0, 16 bytes long.
 Data: < &#192;&#156;&#168;&#247;           > 18 C0 9C A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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