Task 38637297

Name tnks2_A18_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND0318_2
Workunit 31585285
Created 29 Apr 2026, 14:35:39 UTC
Sent 29 Apr 2026, 14:35:46 UTC
Report deadline 4 May 2026, 14:35:46 UTC
Received 29 Apr 2026, 14:47:09 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646447
Run time 10 min 1 sec
CPU time 8 min 20 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 13,495.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.07 MB
Peak swap size 9.57 GB
Peak disk usage 3.06 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>
07:37:18 (12472): wrapper (7.9.26016): starting
07:37:18 (12472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
07:37:19 (12472): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:37:19 (12472): 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\11\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\11\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\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\11\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\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\11\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
07:45:51 (12472): C:/Windows/system32/cmd.exe exited; CPU time 500.750000
07:45:51 (12472): app exit status: 0x16
07:45:51 (12472): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 7752251 bytes.
Dumping objects ->
{3835280} normal block at 0x0000018886555E80, 48 bytes long.
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{3835269} normal block at 0x0000018886555E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000018886555D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x0000018886555DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000018886556200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x0000018888267C50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x00000188882805C0, 102 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) : {3835191} normal block at 0x000001888654D190, 8 bytes long.
 Data: <  &#151;&#134;    > 00 00 97 86 88 01 00 00 
{3834564} normal block at 0x000001888827FF90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001888654DA50, 8 bytes long.
 Data: <&#208;&#213;S&#134;    > D0 D5 53 86 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018886540D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018886541CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000018886556BA0, 16 bytes long.
 Data: <&#248;|U&#134;            > F8 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018886556D30, 16 bytes long.
 Data: <&#208;|U&#134;            > D0 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018886550B40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000018886557370, 16 bytes long.
 Data: <&#168;|U&#134;            > A8 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188865573C0, 16 bytes long.
 Data: < |U&#134;            > 80 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018886556EC0, 16 bytes long.
 Data: <X|U&#134;            > 58 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018886557500, 16 bytes long.
 Data: <0|U&#134;            > 30 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018886540670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000188865572D0, 16 bytes long.
 Data: <  T&#134;            > 08 06 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018886551260, 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 0x0000018886556C90, 16 bytes long.
 Data: <&#224; T&#134;            > E0 05 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188865578C0, 16 bytes long.
 Data: <&#184; T&#134;            > B8 05 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018886556B50, 16 bytes long.
 Data: <  T&#134;            > 90 05 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018886557870, 16 bytes long.
 Data: <h T&#134;            > 68 05 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018886557820, 16 bytes long.
 Data: <@ T&#134;            > 40 05 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018886557230, 16 bytes long.
 Data: <  T&#134;            > 18 05 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000188865513E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000018886557140, 16 bytes long.
 Data: <&#240; T&#134;            > F0 04 54 86 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000188865404F0, 320 bytes long.
 Data: <@qU&#134;    &#224; U&#134;    > 40 71 55 86 88 01 00 00 E0 13 55 86 88 01 00 00 
{272} normal block at 0x00000188865577D0, 16 bytes long.
 Data: < |U&#134;            > 10 7C 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018886557190, 16 bytes long.
 Data: <&#232;{U&#134;            > E8 7B 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000188865514A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000018886556CE0, 16 bytes long.
 Data: <&#192;{U&#134;            > C0 7B 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000188865508A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000188865576E0, 16 bytes long.
 Data: < {U&#134;            > 08 7B 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018886557640, 16 bytes long.
 Data: <&#224;zU&#134;            > E0 7A 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188865575F0, 16 bytes long.
 Data: <&#184;zU&#134;            > B8 7A 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018886556E20, 16 bytes long.
 Data: < zU&#134;            > 90 7A 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018886557910, 16 bytes long.
 Data: <hzU&#134;            > 68 7A 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000188865575A0, 16 bytes long.
 Data: <@zU&#134;            > 40 7A 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018886556C40, 16 bytes long.
 Data: <&#192;&#221;S&#134;            > C0 DD 53 86 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001888653DDC0, 40 bytes long.
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{258} normal block at 0x0000018886557410, 16 bytes long.
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{257} normal block at 0x0000018886557780, 16 bytes long.
 Data: <&#248;yU&#134;            > F8 79 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000188865512C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000018886557550, 16 bytes long.
 Data: <&#208;yU&#134;            > D0 79 55 86 88 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000188865579D0, 992 bytes long.
 Data: <PuU&#134;    &#192; U&#134;    > 50 75 55 86 88 01 00 00 C0 12 55 86 88 01 00 00 
{90} normal block at 0x0000018886551320, 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 0x000001888654DCD0, 16 bytes long.
 Data: < &#219;S&#134;            > 00 DB 53 86 88 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001888653DB00, 40 bytes long.
 Data: <&#208;&#220;T&#134;      U&#134;    > D0 DC 54 86 88 01 00 00 20 13 55 86 88 01 00 00 
{67} normal block at 0x000001888654D960, 16 bytes long.
 Data: < &#234;?Q&#246;           > 80 EA 3F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001888654DB90, 16 bytes long.
 Data: <@&#233;?Q&#246;           > 40 E9 3F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001888654D5A0, 16 bytes long.
 Data: <&#248;W<Q&#246;           > F8 57 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001888654D5F0, 16 bytes long.
 Data: <&#216;W<Q&#246;           > D8 57 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001888654D640, 16 bytes long.
 Data: <P <Q&#246;           > 50 04 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001888654DC80, 16 bytes long.
 Data: <0 <Q&#246;           > 30 04 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001888654D0F0, 16 bytes long.
 Data: <&#224; <Q&#246;           > E0 02 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001888654DE60, 16 bytes long.
 Data: <  <Q&#246;           > 10 04 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001888654DBE0, 16 bytes long.
 Data: <p <Q&#246;           > 70 04 3C 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001888654D550, 16 bytes long.
 Data: < &#192;:Q&#246;           > 18 C0 3A 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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