Task 38643860

Name shp2_A12_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8739_7
Workunit 31589658
Created 7 May 2026, 21:39:05 UTC
Sent 7 May 2026, 21:39:07 UTC
Report deadline 12 May 2026, 21:39:07 UTC
Received 8 May 2026, 0:39:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648534
Run time 2 hours 23 min 38 sec
CPU time 2 hours 23 min 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.03 GB
Peak swap size 9.19 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:15:07 (16040): wrapper (7.9.26016): starting
00:15:07 (16040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
00:15:08 (16040): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:15:08 (16040): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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
02:37:54 (16040): C:/Windows/system32/cmd.exe exited; CPU time 8596.578125
02:37:54 (16040): app exit status: 0x16
02:37:54 (16040): 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: 136331531 bytes.
Dumping objects ->
{3835244} normal block at 0x0000024D333CF8F0, 48 bytes long.
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{3835233} normal block at 0x0000024D333CF3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000024D333CF260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000024D314E7180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000024D314E7110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000024D33416ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000024D33430020, 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) : {3835155} normal block at 0x0000024D314DD250, 8 bytes long.
 Data: <  &#160;1M   > 00 00 A0 31 4D 02 00 00 
{3834547} normal block at 0x0000024D334302E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000024D314DDB60, 8 bytes long.
 Data: <&#224;&#203;F3M   > E0 CB 46 33 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024D314D0F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024D314D1F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024D314E85D0, 16 bytes long.
 Data: <&#200; N1M           > C8 8D 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024D314E8350, 16 bytes long.
 Data: <&#160; N1M           > A0 8D 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024D314E18F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024D314E80D0, 16 bytes long.
 Data: <x N1M           > 78 8D 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024D314E7FE0, 16 bytes long.
 Data: <P N1M           > 50 8D 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024D314E7F40, 16 bytes long.
 Data: <( N1M           > 28 8D 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024D314E8300, 16 bytes long.
 Data: <  N1M           > 00 8D 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024D314E76C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024D314E7CC0, 16 bytes long.
 Data: <&#184;	N1M           > B8 09 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024D314E0F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024D314E8080, 16 bytes long.
 Data: < 	N1M           > 90 09 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024D314E8530, 16 bytes long.
 Data: <h	N1M           > 68 09 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024D314E7C70, 16 bytes long.
 Data: <@	N1M           > 40 09 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024D314E84E0, 16 bytes long.
 Data: < 	N1M           > 18 09 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D314E7EF0, 16 bytes long.
 Data: <&#240; N1M           > F0 08 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D314E7D60, 16 bytes long.
 Data: <&#200; N1M           > C8 08 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024D314E1110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024D314E7BD0, 16 bytes long.
 Data: <&#160; N1M           > A0 08 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024D314E08A0, 320 bytes long.
 Data: <&#208;{N1M     N1M   > D0 7B 4E 31 4D 02 00 00 10 11 4E 31 4D 02 00 00 
{277} normal block at 0x0000024D314E7E00, 16 bytes long.
 Data: <&#224;&#140;N1M           > E0 8C 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024D314E82B0, 16 bytes long.
 Data: <&#184;&#140;N1M           > B8 8C 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024D314E17D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024D314E8210, 16 bytes long.
 Data: < &#140;N1M           > 90 8C 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024D314E0ED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024D314E7EA0, 16 bytes long.
 Data: <&#216;&#139;N1M           > D8 8B 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024D314E81C0, 16 bytes long.
 Data: <&#176;&#139;N1M           > B0 8B 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024D314E8170, 16 bytes long.
 Data: < &#139;N1M           > 88 8B 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024D314E8490, 16 bytes long.
 Data: <`&#139;N1M           > 60 8B 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024D314E83F0, 16 bytes long.
 Data: <8&#139;N1M           > 38 8B 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024D314E8580, 16 bytes long.
 Data: < &#139;N1M           > 10 8B 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024D314E8120, 16 bytes long.
 Data: <PvN1M           > 50 76 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024D314E7650, 40 bytes long.
 Data: <  N1M   &#208;nA3M   > 20 81 4E 31 4D 02 00 00 D0 6E 41 33 4D 02 00 00 
{263} normal block at 0x0000024D314E7E50, 16 bytes long.
 Data: <&#240;&#138;N1M           > F0 8A 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024D314E7B80, 16 bytes long.
 Data: <&#200;&#138;N1M           > C8 8A 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024D314E0CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024D314E8030, 16 bytes long.
 Data: <&#160;&#138;N1M           > A0 8A 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024D314E8AA0, 992 bytes long.
 Data: <0 N1M   &#240; N1M   > 30 80 4E 31 4D 02 00 00 F0 0C 4E 31 4D 02 00 00 
{95} normal block at 0x0000024D314E0C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000024D314DD340, 16 bytes long.
 Data: <@sN1M           > 40 73 4E 31 4D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024D314E7340, 40 bytes long.
 Data: <@&#211;M1M     N1M   > 40 D3 4D 31 4D 02 00 00 90 0C 4E 31 4D 02 00 00 
{72} normal block at 0x0000024D314DD7F0, 16 bytes long.
 Data: < &#234;&#253; &#247;           > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024D314DDE80, 16 bytes long.
 Data: <@&#233;&#253; &#247;           > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024D314DD4D0, 16 bytes long.
 Data: <&#248;W&#250; &#247;           > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024D314DD200, 16 bytes long.
 Data: <&#216;W&#250; &#247;           > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024D314DD430, 16 bytes long.
 Data: <P &#250; &#247;           > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024D314DD6B0, 16 bytes long.
 Data: <0 &#250; &#247;           > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024D314DDB10, 16 bytes long.
 Data: <&#224; &#250; &#247;           > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024D314DDFC0, 16 bytes long.
 Data: <  &#250; &#247;           > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024D314DD2F0, 16 bytes long.
 Data: <p &#250; &#247;           > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024D314DD980, 16 bytes long.
 Data: < &#192;&#248; &#247;           > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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