Task 38643246
| Name | shp2_A16_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6633_2 |
| Workunit | 31589671 |
| Created | 7 May 2026, 11:31:53 UTC |
| Sent | 7 May 2026, 11:31:57 UTC |
| Report deadline | 12 May 2026, 11:31:57 UTC |
| Received | 7 May 2026, 14:20:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 561721 |
| Run time | 1 hours 45 min 58 sec |
| CPU time | 1 hours 45 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,148.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 832.33 MB |
| Peak swap size | 17.65 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
14:39:46 (14504): wrapper (7.9.26016): starting
14:39:46 (14504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
14:39:52 (14504): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:39:52 (14504): 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
16:19:35 (14504): C:/Windows/system32/cmd.exe exited; CPU time 6358.406250
16:19:35 (14504): app exit status: 0x16
16:19:35 (14504): 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: 121395501 bytes.
Dumping objects ->
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{3835617} normal block at 0x00000228F4229350, 48 bytes long.
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{3835606} normal block at 0x00000228F42295F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x00000228F4229200, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x00000228F4229660, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x00000228F60378B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x00000228F604EE20, 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) : {3835539} normal block at 0x00000228F41F97D0, 8 bytes long.
Data: < ô( > 00 00 1A F4 28 02 00 00
{3834719} normal block at 0x00000228F604EC10, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x00000228F41F90F0, 8 bytes long.
Data: < : ô( > 10 3A 20 F4 28 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000228F41FF0F0, 260 bytes long.
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Data: <pm ô( > 70 6D 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
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Data: <Hm ô( > 48 6D 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
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{293} normal block at 0x00000228F4205BF0, 16 bytes long.
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{292} normal block at 0x00000228F41FF6C0, 48 bytes long.
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{291} normal block at 0x00000228F42060F0, 16 bytes long.
Data: <¨] ô( > A8 5D 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000228F41FE6F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000228F4206960, 16 bytes long.
Data: < ] ô( > 80 5D 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000228F4206320, 16 bytes long.
Data: <X] ô( > 58 5D 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000228F42068C0, 16 bytes long.
Data: <0] ô( > 30 5D 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000228F4206460, 16 bytes long.
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{284} normal block at 0x00000228F4206410, 16 bytes long.
Data: <à\ ô( > E0 5C 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000228F4205BA0, 16 bytes long.
Data: <¸\ ô( > B8 5C 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000228F41FDFD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000228F4205FB0, 16 bytes long.
Data: < \ ô( > 90 5C 1E F4 28 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000228F41E5C90, 320 bytes long.
Data: <°_ ô( Ðß ô( > B0 5F 20 F4 28 02 00 00 D0 DF 1F F4 28 02 00 00
{279} normal block at 0x00000228F4205B50, 16 bytes long.
Data: <°l ô( > B0 6C 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000228F4205B00, 16 bytes long.
Data: < l ô( > 88 6C 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000228F41FDA30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000228F4205F10, 16 bytes long.
Data: <`l ô( > 60 6C 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000228F41FDD90, 32 bytes long.
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{274} normal block at 0x00000228F4205F60, 16 bytes long.
Data: <¨k ô( > A8 6B 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000228F4206140, 16 bytes long.
Data: < k ô( > 80 6B 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000228F4206230, 16 bytes long.
Data: <Xk ô( > 58 6B 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000228F4205EC0, 16 bytes long.
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{266} normal block at 0x00000228F41FF880, 40 bytes long.
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{265} normal block at 0x00000228F4206910, 16 bytes long.
Data: <Àj ô( > C0 6A 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000228F4206550, 16 bytes long.
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{263} normal block at 0x00000228F41FE2D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000228F4206870, 16 bytes long.
Data: <pj ô( > 70 6A 20 F4 28 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000228F4206A70, 992 bytes long.
Data: <ph ô( Ðâ ô( > 70 68 20 F4 28 02 00 00 D0 E2 1F F4 28 02 00 00
{97} normal block at 0x00000228F41FDC70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000228F41F96E0, 16 bytes long.
Data: <Ðò ô( > D0 F2 1F F4 28 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000228F41FF2D0, 40 bytes long.
Data: <à– ô( pÜ ô( > E0 96 1F F4 28 02 00 00 70 DC 1F F4 28 02 00 00
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Data: < êÁ®÷ > 80 EA C1 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000228F41F9500, 16 bytes long.
Data: <@éÁ®÷ > 40 E9 C1 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000228F41F8EC0, 16 bytes long.
Data: <øW¾®÷ > F8 57 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000228F41F94B0, 16 bytes long.
Data: <ØW¾®÷ > D8 57 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000228F41F9960, 16 bytes long.
Data: <P ¾®÷ > 50 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000228F41F8D80, 16 bytes long.
Data: <0 ¾®÷ > 30 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000228F41F9820, 16 bytes long.
Data: <à ¾®÷ > E0 02 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000228F41F9A50, 16 bytes long.
Data: < ¾®÷ > 10 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000228F41F93C0, 16 bytes long.
Data: <p ¾®÷ > 70 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000228F41F8E20, 16 bytes long.
Data: < À¼®÷ > 18 C0 BC AE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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