Task 38644966
| Name | shp2_A20_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1527_7 |
| Workunit | 31589706 |
| Created | 11 May 2026, 0:22:30 UTC |
| Sent | 11 May 2026, 0:22:33 UTC |
| Report deadline | 16 May 2026, 0:22:33 UTC |
| Received | 11 May 2026, 1:11:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 24 min 24 sec |
| CPU time | 24 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 918.83 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:46:24 (28132): wrapper (7.9.26016): starting
17:46:24 (28132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
17:46:28 (28132): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:46:28 (28132): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
18:10:43 (28132): C:/Windows/system32/cmd.exe exited; CPU time 1464.578125
18:10:43 (28132): app exit status: 0x16
18:10:43 (28132): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 18546095 bytes.
Dumping objects ->
{3835320} normal block at 0x0000012016378D60, 48 bytes long.
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{3835309} normal block at 0x0000012016378F20, 48 bytes long.
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{3835298} normal block at 0x0000012016378EB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x0000012014584CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x00000120145849A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x000001201638AC30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x00000120145AA4D0, 155 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) : {3835231} normal block at 0x000001201457B0F0, 8 bytes long.
Data: < ¤ > 00 00 A4 14 20 01 00 00
{3834583} normal block at 0x00000120145AAA10, 155 bytes long.
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{3833959} normal block at 0x000001201457AA10, 8 bytes long.
Data: < DX > 00 44 58 14 20 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012014580F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000120145769C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x0000012014584A10, 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 0x0000012014586200, 16 bytes long.
Data: <HµV > 48 B5 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001201457ECC0, 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 0x0000012014585CB0, 16 bytes long.
Data: < µV > 20 B5 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000120145863E0, 16 bytes long.
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{282} normal block at 0x0000012014585AD0, 16 bytes long.
Data: <дV > D0 B4 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000012014585A80, 16 bytes long.
Data: <¨´V > A8 B4 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000120145861B0, 16 bytes long.
Data: < ´V > 80 B4 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000012014585A30, 16 bytes long.
Data: <X´V > 58 B4 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001201457F080, 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 0x0000012014585D50, 16 bytes long.
Data: <0´V > 30 B4 56 14 20 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001201456B430, 320 bytes long.
Data: <P]X ðW > 50 5D 58 14 20 01 00 00 80 F0 57 14 20 01 00 00
{275} normal block at 0x0000012014585D00, 16 bytes long.
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Data: <8iX > 38 69 58 14 20 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001201457E5A0, 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 0x0000012014585990, 16 bytes long.
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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 0x0000012014586660, 16 bytes long.
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Data: < hX > 08 68 58 14 20 01 00 00 00 00 00 00 00 00 00 00
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Data: <àgX > E0 67 58 14 20 01 00 00 00 00 00 00 00 00 00 00
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Data: <¸gX > B8 67 58 14 20 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000012014585EE0, 16 bytes long.
Data: < gX > 90 67 58 14 20 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000120145859E0, 16 bytes long.
Data: <ÀOX > C0 4F 58 14 20 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000012014584FC0, 40 bytes long.
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{261} normal block at 0x0000012014585E90, 16 bytes long.
Data: <pgX > 70 67 58 14 20 01 00 00 00 00 00 00 00 00 00 00
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Data: <HgX > 48 67 58 14 20 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001201457EA80, 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 0x00000120145860C0, 16 bytes long.
Data: < gX > 20 67 58 14 20 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000012014586720, 992 bytes long.
Data: <À`X êW > C0 60 58 14 20 01 00 00 80 EA 57 14 20 01 00 00
{93} normal block at 0x000001201457ED80, 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 0x000001201457B370, 16 bytes long.
Data: < MX > 20 4D 58 14 20 01 00 00 00 00 00 00 00 00 00 00
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Data: <p³W íW > 70 B3 57 14 20 01 00 00 80 ED 57 14 20 01 00 00
{70} normal block at 0x000001201457B280, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001201457ADD0, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001201457A920, 16 bytes long.
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Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001201457B1E0, 16 bytes long.
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{64} normal block at 0x000001201457B5F0, 16 bytes long.
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{63} normal block at 0x000001201457B050, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001201457A970, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001201457B640, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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