Task 38644004
| Name | shp2_A25_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0441_6 |
| Workunit | 31589757 |
| Created | 8 May 2026, 1:00:59 UTC |
| Sent | 8 May 2026, 1:01:04 UTC |
| Report deadline | 13 May 2026, 1:01:04 UTC |
| Received | 8 May 2026, 1:33:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618813 |
| Run time | 29 min 10 sec |
| CPU time | 29 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 86,024.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 830.88 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 4.00 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:03:14 (41584): wrapper (7.9.26016): starting
21:03:14 (41584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
21:03:16 (41584): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:03:16 (41584): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
21:31:33 (41584): C:/Windows/system32/cmd.exe exited; CPU time 1743.875000
21:31:33 (41584): app exit status: 0x16
21:31:33 (41584): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 50581089 bytes.
Dumping objects ->
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{3835415} normal block at 0x00000213FBAC1330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835404} normal block at 0x00000213FBAC1100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835393} normal block at 0x00000213FBAC1170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835382} normal block at 0x00000213FBAC0C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835351} normal block at 0x00000213F9EEFD90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835340} normal block at 0x00000213F9F242B0, 140 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) : {3835337} normal block at 0x00000213F9EBDC20, 8 bytes long.
Data: < ‡û > 00 00 87 FB 13 02 00 00
{3834683} normal block at 0x00000213F9F241E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: < ,ïù > 00 2C EF F9 13 02 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x00000213F9EB3D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{334} normal block at 0x00000213F9EB4FA0, 80 bytes long.
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{324} normal block at 0x00000213F9EC5850, 32 bytes long.
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{323} normal block at 0x00000213F9ECB1B0, 16 bytes long.
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{321} normal block at 0x00000213F9ECB070, 16 bytes long.
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{320} normal block at 0x00000213F9ECB7A0, 16 bytes long.
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{319} normal block at 0x00000213F9ECB5C0, 16 bytes long.
Data: <¨8ëù > A8 38 EB F9 13 02 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x00000213F9ECB2F0, 16 bytes long.
Data: < 8ëù > 80 38 EB F9 13 02 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x00000213F9ECBBB0, 16 bytes long.
Data: <X8ëù > 58 38 EB F9 13 02 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x00000213F9EC5730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x00000213F9ECBCF0, 16 bytes long.
Data: <08ëù > 30 38 EB F9 13 02 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x00000213F9EB3830, 320 bytes long.
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{313} normal block at 0x00000213F9ECBE80, 16 bytes long.
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{312} normal block at 0x00000213F9ECBB60, 16 bytes long.
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{309} normal block at 0x00000213F9EC5D90, 32 bytes long.
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{308} normal block at 0x00000213F9ECB9D0, 16 bytes long.
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{306} normal block at 0x00000213F9ECBB10, 16 bytes long.
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{305} normal block at 0x00000213F9ECB660, 16 bytes long.
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{300} normal block at 0x00000213F9EC4AF0, 40 bytes long.
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{299} normal block at 0x00000213F9ECBCA0, 16 bytes long.
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{297} normal block at 0x00000213F9EC53D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x00000213F9ECB610, 16 bytes long.
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{295} normal block at 0x00000213F9EC89A0, 992 bytes long.
Data: < ¶ìù ÐSìù > 10 B6 EC F9 13 02 00 00 D0 53 EC F9 13 02 00 00
{131} normal block at 0x00000213F9EC5C10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x00000213F9EBDBD0, 16 bytes long.
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{129} normal block at 0x00000213F9EC4D90, 40 bytes long.
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{107} normal block at 0x00000213F9EBDF40, 16 bytes long.
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{105} normal block at 0x00000213F9EBE170, 16 bytes long.
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{104} normal block at 0x00000213F9EBDB80, 16 bytes long.
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{103} normal block at 0x00000213F9EBD450, 16 bytes long.
Data: <0 <oö > 30 04 3C 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x00000213F9EBD9A0, 16 bytes long.
Data: <à <oö > E0 02 3C 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x00000213F9EBD950, 16 bytes long.
Data: < <oö > 10 04 3C 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x00000213F9EBD270, 16 bytes long.
Data: <p <oö > 70 04 3C 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000213F9EBD4A0, 16 bytes long.
Data: < À:oö > 18 C0 3A 6F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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