Task 38644340

Name shp2_A20_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5015_4
Workunit 31589684
Created 8 May 2026, 13:27:19 UTC
Sent 8 May 2026, 13:27:21 UTC
Report deadline 13 May 2026, 13:27:21 UTC
Received 9 May 2026, 11:43:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 644191
Run time 35 min 39 sec
CPU time 34 min 23 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.39 MB
Peak swap size 3.79 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:07:56 (22756): wrapper (7.9.26016): starting
13:07:56 (22756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
13:07:58 (22756): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:07:58 (22756): 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
13:42:36 (22756): C:/Windows/system32/cmd.exe exited; CPU time 2063.375000
13:42:36 (22756): app exit status: 0x16
13:42:36 (22756): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 29183813 bytes.
Dumping objects ->
{3835298} normal block at 0x00000199D5636610, 48 bytes long.
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{3835287} normal block at 0x00000199D5636530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000199D56364C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x00000199D5636450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000199D56363E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x00000199D713DD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000199D5622400, 235 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) : {3835209} normal block at 0x00000199D562E6D0, 8 bytes long.
 Data: <  `&#213;    > 00 00 60 D5 99 01 00 00 
{3834587} normal block at 0x00000199D5635DB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000199D562EF40, 8 bytes long.
 Data: <&#176;&#140; &#215;    > B0 8C 1E D7 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000199D56228C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000199D561FC20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000199D5636DF0, 16 bytes long.
 Data: < }c&#213;            > 18 7D 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000199D5637570, 16 bytes long.
 Data: <&#240;|c&#213;            > F0 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000199D5631130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000199D5637930, 16 bytes long.
 Data: <&#200;|c&#213;            > C8 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000199D56378E0, 16 bytes long.
 Data: <&#160;|c&#213;            > A0 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000199D5637890, 16 bytes long.
 Data: <x|c&#213;            > 78 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000199D5636DA0, 16 bytes long.
 Data: <P|c&#213;            > 50 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000199D56365A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000199D5637250, 16 bytes long.
 Data: <X b&#213;            > 58 14 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000199D56310D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000199D56372A0, 16 bytes long.
 Data: <0 b&#213;            > 30 14 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000199D5637700, 16 bytes long.
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{282} normal block at 0x00000199D5636E40, 16 bytes long.
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{281} normal block at 0x00000199D5637840, 16 bytes long.
 Data: <&#184; b&#213;            > B8 13 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000199D56376B0, 16 bytes long.
 Data: <  b&#213;            > 90 13 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000199D5636CB0, 16 bytes long.
 Data: <h b&#213;            > 68 13 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000199D5630470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000199D5637200, 16 bytes long.
 Data: <@ b&#213;            > 40 13 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000199D5621340, 320 bytes long.
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{275} normal block at 0x00000199D5637110, 16 bytes long.
 Data: <0|c&#213;            > 30 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000199D56375C0, 16 bytes long.
 Data: < |c&#213;            > 08 7C 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000199D5631370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000199D56370C0, 16 bytes long.
 Data: <&#224;{c&#213;            > E0 7B 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000199D5630530, 32 bytes long.
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{270} normal block at 0x00000199D5637070, 16 bytes long.
 Data: <({c&#213;            > 28 7B 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000199D5636AD0, 16 bytes long.
 Data: < {c&#213;            > 00 7B 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000199D5636C60, 16 bytes long.
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{267} normal block at 0x00000199D5636B20, 16 bytes long.
 Data: <&#176;zc&#213;            > B0 7A 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000199D5637480, 16 bytes long.
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{265} normal block at 0x00000199D5636A80, 16 bytes long.
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{263} normal block at 0x00000199D56374D0, 16 bytes long.
 Data: <&#208;gc&#213;            > D0 67 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000199D56367D0, 40 bytes long.
 Data: <&#208;tc&#213;     &#221; &#215;    > D0 74 63 D5 99 01 00 00 90 DD 13 D7 99 01 00 00 
{261} normal block at 0x00000199D5637660, 16 bytes long.
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{260} normal block at 0x00000199D5637430, 16 bytes long.
 Data: < zc&#213;            > 18 7A 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000199D5631250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000199D56373E0, 16 bytes long.
 Data: <&#240;yc&#213;            > F0 79 63 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000199D56379F0, 992 bytes long.
 Data: <&#224;sc&#213;    P c&#213;    > E0 73 63 D5 99 01 00 00 50 12 63 D5 99 01 00 00 
{93} normal block at 0x00000199D5631010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000199D562E590, 16 bytes long.
 Data: <&#208; b&#213;            > D0 10 62 D5 99 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000199D56210D0, 40 bytes long.
 Data: < &#229;b&#213;      c&#213;    > 90 E5 62 D5 99 01 00 00 10 10 63 D5 99 01 00 00 
{70} normal block at 0x00000199D562EAE0, 16 bytes long.
 Data: < &#234;2l&#247;           > 80 EA 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000199D562F0D0, 16 bytes long.
 Data: <@&#233;2l&#247;           > 40 E9 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000199D562E9F0, 16 bytes long.
 Data: <&#248;W/l&#247;           > F8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000199D562E4F0, 16 bytes long.
 Data: <&#216;W/l&#247;           > D8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000199D562E310, 16 bytes long.
 Data: <P /l&#247;           > 50 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000199D562EEF0, 16 bytes long.
 Data: <0 /l&#247;           > 30 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000199D562E4A0, 16 bytes long.
 Data: <&#224; /l&#247;           > E0 02 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000199D562E2C0, 16 bytes long.
 Data: <  /l&#247;           > 10 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000199D562EDB0, 16 bytes long.
 Data: <p /l&#247;           > 70 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000199D562EC20, 16 bytes long.
 Data: < &#192;-l&#247;           > 18 C0 2D 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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