Task 38643141
| Name | shp2_A24_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4525_0 |
| Workunit | 31589753 |
| Created | 7 May 2026, 10:48:11 UTC |
| Sent | 7 May 2026, 10:48:34 UTC |
| Report deadline | 12 May 2026, 10:48:34 UTC |
| Received | 8 May 2026, 16:09:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610128 |
| Run time | 3 min 6 sec |
| CPU time | 1 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,587.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.29 MB |
| Peak swap size | 5.63 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>7.22.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:05:54 (42648): wrapper (7.9.26016): starting
12:05:54 (42648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
12:05:56 (42648): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:05:56 (42648): 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
12:07:47 (42648): C:/Windows/system32/cmd.exe exited; CPU time 78.640625
12:07:47 (42648): app exit status: 0x16
12:07:47 (42648): 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: 3170477 bytes.
Dumping objects ->
{3835300} normal block at 0x00000274E054DEF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x00000274E054D710, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000274E054D4E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835267} normal block at 0x00000274E054D6A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x00000274E054D630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835225} normal block at 0x00000274E225A4A0, 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) : {3835212} normal block at 0x00000274E051E960, 8 bytes long.
Data: < øát > 00 00 F8 E1 74 02 00 00
{3833975} normal block at 0x00000274E051E910, 8 bytes long.
Data: <`('ât > 60 28 27 E2 74 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000274E051CBF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000274E0515410, 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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Data: <0±Ràt > 30 B1 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000274E0523A30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: < ±Ràt > 08 B1 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
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Data: <¸°Ràt > B8 B0 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000274E052A500, 16 bytes long.
Data: < °Ràt > 90 B0 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000274E05265B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x00000274E052A3C0, 16 bytes long.
Data: <ÈYRàt > C8 59 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000274E0523E50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x00000274E052ABE0, 16 bytes long.
Data: < YRàt > A0 59 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000274E052AAA0, 16 bytes long.
Data: <xYRàt > 78 59 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000274E052A1E0, 16 bytes long.
Data: <PYRàt > 50 59 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000274E052A410, 16 bytes long.
Data: <(YRàt > 28 59 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000274E0529F60, 16 bytes long.
Data: < YRàt > 00 59 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000274E052A640, 16 bytes long.
Data: <ØXRàt > D8 58 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000274E0524510, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x00000274E052AA50, 16 bytes long.
Data: <°XRàt > B0 58 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000274E05258B0, 320 bytes long.
Data: <PªRàt ERàt > 50 AA 52 E0 74 02 00 00 10 45 52 E0 74 02 00 00
{283} normal block at 0x00000274E052A5F0, 16 bytes long.
Data: <p°Ràt > 70 B0 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000274E052A4B0, 16 bytes long.
Data: <H°Ràt > 48 B0 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000274E0523910, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x00000274E052A190, 16 bytes long.
Data: < °Ràt > 20 B0 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000274E0523850, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x00000274E052A780, 16 bytes long.
Data: <h¯Ràt > 68 AF 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000274E052A370, 16 bytes long.
Data: <@¯Ràt > 40 AF 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000274E052A820, 16 bytes long.
Data: < ¯Ràt > 18 AF 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000274E052A8C0, 16 bytes long.
Data: <ð®Ràt > F0 AE 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000274E052A460, 16 bytes long.
Data: <È®Ràt > C8 AE 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000274E052AD20, 16 bytes long.
Data: < ®Ràt > A0 AE 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000274E052A140, 16 bytes long.
Data: < cRàt > 10 63 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000274E0526310, 40 bytes long.
Data: <@¡Ràt  ¤%ât > 40 A1 52 E0 74 02 00 00 A0 A4 25 E2 74 02 00 00
{269} normal block at 0x00000274E052A870, 16 bytes long.
Data: < ®Ràt > 80 AE 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000274E052A320, 16 bytes long.
Data: <X®Ràt > 58 AE 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000274E05239D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x00000274E0529F10, 16 bytes long.
Data: <0®Ràt > 30 AE 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000274E052AE30, 992 bytes long.
Data: < ŸRàt Ð9Ràt > 10 9F 52 E0 74 02 00 00 D0 39 52 E0 74 02 00 00
{101} normal block at 0x00000274E0523C10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x00000274E051E8C0, 16 bytes long.
Data: <`dRàt > 60 64 52 E0 74 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000274E0526460, 40 bytes long.
Data: <ÀèQàt <Ràt > C0 E8 51 E0 74 02 00 00 10 3C 52 E0 74 02 00 00
{78} normal block at 0x00000274E051EBE0, 16 bytes long.
Data: < êŽÉ÷ > 80 EA 8E C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000274E051E640, 16 bytes long.
Data: <@éŽÉ÷ > 40 E9 8E C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000274E051E730, 16 bytes long.
Data: <øW‹É÷ > F8 57 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000274E051E320, 16 bytes long.
Data: <ØW‹É÷ > D8 57 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000274E051E6E0, 16 bytes long.
Data: <P ‹É÷ > 50 04 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000274E051F090, 16 bytes long.
Data: <0 ‹É÷ > 30 04 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000274E051E1E0, 16 bytes long.
Data: <à ‹É÷ > E0 02 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000274E051E5F0, 16 bytes long.
Data: < ‹É÷ > 10 04 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000274E051E3C0, 16 bytes long.
Data: <p ‹É÷ > 70 04 8B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000274E051EE60, 16 bytes long.
Data: < À‰É÷ > 18 C0 89 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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