Task 38642667

Name tnks2_A19_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND9702_1
Workunit 31587951
Created 6 May 2026, 18:01:52 UTC
Sent 6 May 2026, 18:02:01 UTC
Report deadline 11 May 2026, 18:02:01 UTC
Received 6 May 2026, 19:14:40 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 185928
Run time 1 hours 10 min 25 sec
CPU time 1 hours 9 min 54 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 36,782.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 548.12 MB
Peak swap size 12.71 GB
Peak disk usage 2.94 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>
14:03:12 (7016): wrapper (7.9.26016): starting
14:03:12 (7016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
14:03:13 (7016): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:03:13 (7016): 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 'G:\BoincData\slots\20\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 'G:\BoincData\slots\20\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 "G:\BoincData\slots\20\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\BoincData\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\BoincData\slots\20\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
15:12:55 (7016): C:/Windows/system32/cmd.exe exited; CPU time 4194.406250
15:12:55 (7016): app exit status: 0x16
15:12:55 (7016): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 81640055 bytes.
Dumping objects ->
{3835570} normal block at 0x000001291EF01090, 48 bytes long.
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{3835559} normal block at 0x000001291F0505E0, 32 bytes long.
 Data: <HOME=G:\BoincDat> 48 4F 4D 45 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835548} normal block at 0x000001291F050640, 32 bytes long.
 Data: <TMP=G:\BoincData> 54 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835537} normal block at 0x000001291F0515A0, 32 bytes long.
 Data: <TEMP=G:\BoincDat> 54 45 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835526} normal block at 0x000001291F0506A0, 32 bytes long.
 Data: <TMPDIR=G:\BoincD> 54 4D 50 44 49 52 3D 47 3A 5C 42 6F 69 6E 63 44 
{3835495} normal block at 0x000001291EF00ED0, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
..\api\boinc_api.cpp(309) : {3835482} normal block at 0x000001291D210120, 8 bytes long.
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{3833959} normal block at 0x000001291D2103A0, 8 bytes long.
 Data: <&#176;&#239;  )   > B0 EF 05 1F 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001291D204760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001291D1FA7D0, 80 bytes long.
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{295} normal block at 0x000001291D210170, 16 bytes long.
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{294} normal block at 0x000001291D210E40, 16 bytes long.
 Data: <&#176;&#181;  )           > B0 B5 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001291D20C960, 32 bytes long.
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{292} normal block at 0x000001291D210DF0, 16 bytes long.
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{291} normal block at 0x000001291D210DA0, 16 bytes long.
 Data: <`&#181;  )           > 60 B5 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001291D210440, 16 bytes long.
 Data: <8&#181;  )           > 38 B5 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001291D210D00, 16 bytes long.
 Data: < &#181;  )           > 10 B5 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001291D20A040, 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 0x000001291D210FD0, 16 bytes long.
 Data: < z  )           > 98 7A 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001291D20C5A0, 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 0x000001291D210350, 16 bytes long.
 Data: <pz  )           > 70 7A 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001291D211020, 16 bytes long.
 Data: <Hz  )           > 48 7A 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001291D210C60, 16 bytes long.
 Data: < z  )           > 20 7A 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001291D210AD0, 16 bytes long.
 Data: <&#248;y  )           > F8 79 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001291D2104E0, 16 bytes long.
 Data: <&#208;y  )           > D0 79 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001291D210850, 16 bytes long.
 Data: <&#168;y  )           > A8 79 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001291D20C660, 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 0x000001291D210490, 16 bytes long.
 Data: < y  )           > 80 79 1F 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001291D1F7980, 320 bytes long.
 Data: <  ! )   `&#198;  )   > 90 04 21 1D 29 01 00 00 60 C6 20 1D 29 01 00 00 
{275} normal block at 0x000001291D210F80, 16 bytes long.
 Data: <&#240;&#180;  )           > F0 B4 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001291D2102B0, 16 bytes long.
 Data: <&#200;&#180;  )           > C8 B4 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001291D20C6C0, 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 0x000001291D210710, 16 bytes long.
 Data: <&#160;&#180;  )           > A0 B4 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001291D20C540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001291D210A80, 16 bytes long.
 Data: <&#232;&#179;  )           > E8 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001291D210CB0, 16 bytes long.
 Data: <&#192;&#179;  )           > C0 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001291D210EE0, 16 bytes long.
 Data: < &#179;  )           > 98 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001291D210800, 16 bytes long.
 Data: <p&#179;  )           > 70 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001291D2109E0, 16 bytes long.
 Data: <H&#179;  )           > 48 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001291D210940, 16 bytes long.
 Data: < &#179;  )           > 20 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001291D210F30, 16 bytes long.
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{262} normal block at 0x000001291D20A270, 40 bytes long.
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{261} normal block at 0x000001291D210B70, 16 bytes long.
 Data: < &#179;  )           > 00 B3 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001291D210A30, 16 bytes long.
 Data: <&#216;&#178;  )           > D8 B2 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001291D20CCC0, 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 0x000001291D2107B0, 16 bytes long.
 Data: <&#176;&#178;  )           > B0 B2 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001291D20B2B0, 992 bytes long.
 Data: <&#176; ! )   &#192;&#204;  )   > B0 07 21 1D 29 01 00 00 C0 CC 20 1D 29 01 00 00 
{93} normal block at 0x000001291D20CF00, 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 0x000001291D1FD0F0, 16 bytes long.
 Data: <0   )           > 30 9D 20 1D 29 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001291D209D30, 40 bytes long.
 Data: <&#240;&#208;  )    &#207;  )   > F0 D0 1F 1D 29 01 00 00 00 CF 20 1D 29 01 00 00 
{70} normal block at 0x000001291D1FCB00, 16 bytes long.
 Data: < &#234;&#182;&#179;&#246;           > 80 EA B6 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001291D1FD8C0, 16 bytes long.
 Data: <@&#233;&#182;&#179;&#246;           > 40 E9 B6 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001291D1FD870, 16 bytes long.
 Data: <&#248;W&#179;&#179;&#246;           > F8 57 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001291D1FD780, 16 bytes long.
 Data: <&#216;W&#179;&#179;&#246;           > D8 57 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001291D1FD910, 16 bytes long.
 Data: <P &#179;&#179;&#246;           > 50 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001291D1FD6E0, 16 bytes long.
 Data: <0 &#179;&#179;&#246;           > 30 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001291D1FD0A0, 16 bytes long.
 Data: <&#224; &#179;&#179;&#246;           > E0 02 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001291D1FDA00, 16 bytes long.
 Data: <  &#179;&#179;&#246;           > 10 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001291D1FD690, 16 bytes long.
 Data: <p &#179;&#179;&#246;           > 70 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001291D1FD640, 16 bytes long.
 Data: < &#192;&#177;&#179;&#246;           > 18 C0 B1 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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