Task 38644058

Name shp2_A20_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0318_6
Workunit 31589710
Created 8 May 2026, 2:25:27 UTC
Sent 8 May 2026, 2:25:31 UTC
Report deadline 13 May 2026, 2:25:31 UTC
Received 8 May 2026, 7:22:02 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 464555
Run time 4 hours 56 min 31 sec
CPU time 5 hours 1 min 21 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,120.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 995.32 MB
Peak swap size 7.37 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:26:34 (7216): wrapper (7.9.26016): starting
04:26:34 (7216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
04:26:36 (7216): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:26:36 (7216): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\BOINC\ProgramData\slots\2\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
09:20:47 (7216): C:/Windows/system32/cmd.exe exited; CPU time 18081.578125
09:20:47 (7216): app exit status: 0x16
09:20:47 (7216): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 229569587 bytes.
Dumping objects ->
{3835240} normal block at 0x0000021361C40EA0, 48 bytes long.
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{3835229} normal block at 0x0000021361C41290, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835218} normal block at 0x0000021361C41840, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835207} normal block at 0x0000021361C40E30, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835196} normal block at 0x0000021361C40F80, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835165} normal block at 0x0000021361CECBD0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835154} normal block at 0x0000021361C44080, 160 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) : {3835151} normal block at 0x00000213601B6EC0, 8 bytes long.
 Data: <   `    > 00 00 16 60 13 02 00 00 
{3834548} normal block at 0x0000021361C44400, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000213601B7050, 8 bytes long.
 Data: <&#160; &#199;a    > A0 1F C7 61 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000213601C1C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000213601A6260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000213601C3350, 16 bytes long.
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{290} normal block at 0x00000213601C2D60, 16 bytes long.
 Data: < A `            > 00 41 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000213601BBF10, 32 bytes long.
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{288} normal block at 0x00000213601C3490, 16 bytes long.
 Data: <&#216;@ `            > D8 40 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000213601C2D10, 16 bytes long.
 Data: <&#176;@ `            > B0 40 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000213601C2CC0, 16 bytes long.
 Data: < @ `            > 88 40 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000213601C2A40, 16 bytes long.
 Data: <`@ `            > 60 40 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000213601BDCA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000213601C3990, 16 bytes long.
 Data: <&#248;a `            > F8 61 1A 60 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000213601BBA30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000213601C38F0, 16 bytes long.
 Data: <&#208;a `            > D0 61 1A 60 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000213601C3940, 16 bytes long.
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{278} normal block at 0x00000213601C2C70, 16 bytes long.
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{277} normal block at 0x00000213601C3300, 16 bytes long.
 Data: <Xa `            > 58 61 1A 60 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000213601C37B0, 16 bytes long.
 Data: <0a `            > 30 61 1A 60 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000213601C31C0, 16 bytes long.
 Data: < a `            > 08 61 1A 60 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000213601BBD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000213601C38A0, 16 bytes long.
 Data: <&#224;` `            > E0 60 1A 60 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000213601A60E0, 320 bytes long.
 Data: <&#160;8 `    0&#189; `    > A0 38 1C 60 13 02 00 00 30 BD 1B 60 13 02 00 00 
{271} normal block at 0x00000213601C2EF0, 16 bytes long.
 Data: <@@ `            > 40 40 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000213601C2C20, 16 bytes long.
 Data: < @ `            > 18 40 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000213601BC0F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000213601C3670, 16 bytes long.
 Data: <&#240;? `            > F0 3F 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000213601BBAF0, 32 bytes long.
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{266} normal block at 0x00000213601C3530, 16 bytes long.
 Data: <8? `            > 38 3F 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000213601C2FE0, 16 bytes long.
 Data: < ? `            > 10 3F 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000213601C2E50, 16 bytes long.
 Data: <&#232;> `            > E8 3E 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000213601C2EA0, 16 bytes long.
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{262} normal block at 0x00000213601C36C0, 16 bytes long.
 Data: < > `            > 98 3E 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000213601C30D0, 16 bytes long.
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{259} normal block at 0x00000213601C2B80, 16 bytes long.
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{258} normal block at 0x00000213601BE170, 40 bytes long.
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{257} normal block at 0x00000213601C32B0, 16 bytes long.
 Data: <P> `            > 50 3E 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000213601C3620, 16 bytes long.
 Data: <(> `            > 28 3E 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000213601BBB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000213601C3260, 16 bytes long.
 Data: < > `            > 00 3E 1C 60 13 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000213601C3E00, 992 bytes long.
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{89} normal block at 0x00000213601BB9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000213601B6C40, 16 bytes long.
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{87} normal block at 0x00000213601BDC30, 40 bytes long.
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{66} normal block at 0x00000213601B7230, 16 bytes long.
 Data: < &#234;&#176; &#247;           > 80 EA B0 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000213601B7B40, 16 bytes long.
 Data: <@&#233;&#176; &#247;           > 40 E9 B0 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000213601B7960, 16 bytes long.
 Data: <&#248;W&#173; &#247;           > F8 57 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000213601B7AA0, 16 bytes long.
 Data: <&#216;W&#173; &#247;           > D8 57 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000213601B79B0, 16 bytes long.
 Data: <P &#173; &#247;           > 50 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000213601B7A50, 16 bytes long.
 Data: <0 &#173; &#247;           > 30 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000213601B76E0, 16 bytes long.
 Data: <&#224; &#173; &#247;           > E0 02 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000213601B7000, 16 bytes long.
 Data: <  &#173; &#247;           > 10 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000213601B6DD0, 16 bytes long.
 Data: <p &#173; &#247;           > 70 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000213601B7AF0, 16 bytes long.
 Data: < &#192;&#171; &#247;           > 18 C0 AB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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