Task 38643713
| Name | shp2_A20_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5018_4 |
| Workunit | 31589693 |
| Created | 7 May 2026, 17:55:41 UTC |
| Sent | 7 May 2026, 17:55:48 UTC |
| Report deadline | 12 May 2026, 17:55:48 UTC |
| Received | 8 May 2026, 5:26:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604846 |
| Run time | 7 min 29 sec |
| CPU time | 5 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,162.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 741.84 MB |
| Peak swap size | 9.84 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:18:30 (77664): wrapper (7.9.26016): starting
00:18:30 (77664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
00:18:31 (77664): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:18:31 (77664): 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
00:24:29 (77664): C:/Windows/system32/cmd.exe exited; CPU time 345.171875
00:24:29 (77664): app exit status: 0x16
00:24:29 (77664): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 6810531 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000019BA2C11330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x0000019BA2C116B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x0000019BA2C10920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000019BA2C107D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x0000019BA2D11330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x0000019BA10CFB00, 8 bytes long.
Data: < ?¡› > 00 00 3F A1 9B 01 00 00
{3833957} normal block at 0x0000019BA10CFA60, 8 bytes long.
Data: < êÁ¢› > 10 EA C1 A2 9B 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019BA10BDF70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019BA10B9F60, 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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{293} normal block at 0x0000019BA10CF9C0, 16 bytes long.
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{292} normal block at 0x0000019BA10C9A70, 32 bytes long.
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{291} normal block at 0x0000019BA10CF970, 16 bytes long.
Data: < ¡› > 08 07 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x0000019BA10CF920, 16 bytes long.
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{288} normal block at 0x0000019BA10CFEC0, 16 bytes long.
Data: < ¡› > 90 06 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019BA10CB870, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000019BA10CF740, 16 bytes long.
Data: <¸¼ ¡› > B8 BC 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019BA10C9E30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000019BA10CF8D0, 16 bytes long.
Data: < ¼ ¡› > 90 BC 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019BA10CF6F0, 16 bytes long.
Data: <h¼ ¡› > 68 BC 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019BA10D0140, 16 bytes long.
Data: <@¼ ¡› > 40 BC 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019BA10CFBA0, 16 bytes long.
Data: < ¼ ¡› > 18 BC 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019BA10CFAB0, 16 bytes long.
Data: <ð» ¡› > F0 BB 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019BA10CF6A0, 16 bytes long.
Data: <È» ¡› > C8 BB 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019BA10CA6D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000019BA10CFCE0, 16 bytes long.
Data: < » ¡› > A0 BB 0B A1 9B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019BA10BBBA0, 320 bytes long.
Data: <àü ¡› Ц ¡› > E0 FC 0C A1 9B 01 00 00 D0 A6 0C A1 9B 01 00 00
{274} normal block at 0x0000019BA10CF880, 16 bytes long.
Data: <p ¡› > 70 06 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019BA10CF650, 16 bytes long.
Data: <H ¡› > 48 06 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019BA10C98F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000019BA10CF600, 16 bytes long.
Data: < ¡› > 20 06 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019BA10C9C50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000019BA10CF510, 16 bytes long.
Data: <h ¡› > 68 05 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019BA10CFE70, 16 bytes long.
Data: <@ ¡› > 40 05 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019BA10D00F0, 16 bytes long.
Data: < ¡› > 18 05 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019BA10CFE20, 16 bytes long.
Data: <ð ¡› > F0 04 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019BA10CF7E0, 16 bytes long.
Data: <È ¡› > C8 04 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019BA10CF470, 16 bytes long.
Data: <  ¡› > A0 04 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019BA10D00A0, 16 bytes long.
Data: <°½ ¡› > B0 BD 0C A1 9B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019BA10CBDB0, 40 bytes long.
Data: <  ¡› 0 Ñ¢› > A0 00 0D A1 9B 01 00 00 30 13 D1 A2 9B 01 00 00
{260} normal block at 0x0000019BA10D0320, 16 bytes long.
Data: < ¡› > 80 04 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019BA10CF790, 16 bytes long.
Data: <X ¡› > 58 04 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019BA10C9890, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000019BA10D0370, 16 bytes long.
Data: <0 ¡› > 30 04 0D A1 9B 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019BA10D0430, 992 bytes long.
Data: <p ¡› ¡› > 70 03 0D A1 9B 01 00 00 90 98 0C A1 9B 01 00 00
{92} normal block at 0x0000019BA10CA5B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000019BA10BC790, 16 bytes long.
Data: < ¿ ¡› > 00 BF 0C A1 9B 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000019BA10CBF00, 40 bytes long.
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{69} normal block at 0x0000019BA10BCD80, 16 bytes long.
Data: < ê ‰ö > 80 EA 13 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019BA10BCC90, 16 bytes long.
Data: <@é ‰ö > 40 E9 13 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019BA10BCD30, 16 bytes long.
Data: <øW ‰ö > F8 57 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019BA10BD190, 16 bytes long.
Data: <ØW ‰ö > D8 57 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019BA10BC240, 16 bytes long.
Data: <P ‰ö > 50 04 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019BA10BC740, 16 bytes long.
Data: <0 ‰ö > 30 04 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019BA10BCC40, 16 bytes long.
Data: <à ‰ö > E0 02 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019BA10BC3D0, 16 bytes long.
Data: < ‰ö > 10 04 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019BA10BCDD0, 16 bytes long.
Data: <p ‰ö > 70 04 10 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019BA10BD050, 16 bytes long.
Data: < À ‰ö > 18 C0 0E 89 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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