Task 38643308
| Name | shp2_A10_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3088_5 |
| Workunit | 31589640 |
| Created | 7 May 2026, 12:11:45 UTC |
| Sent | 7 May 2026, 12:11:48 UTC |
| Report deadline | 12 May 2026, 12:11:48 UTC |
| Received | 7 May 2026, 13:06:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 49 min 22 sec |
| CPU time | 45 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,358.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 780.66 MB |
| Peak swap size | 13.19 GB |
| Peak disk usage | 3.06 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>
05:13:06 (23044): wrapper (7.9.26016): starting
05:13:06 (23044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
05:13:08 (23044): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:13:08 (23044): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
06:01:15 (23044): C:/Windows/system32/cmd.exe exited; CPU time 2732.968750
06:01:15 (23044): app exit status: 0x16
06:01:15 (23044): 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: 39021689 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
{3835305} normal block at 0x000001C5B90B5680, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000001C5B90B53E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x000001C5B90B5290, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000001C5B90B5760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000001C5BAF58270, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001C5BAF6E5F0, 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) : {3835227} normal block at 0x000001C5B90ADB30, 8 bytes long.
Data: < Y¹Å > 00 00 59 B9 C5 01 00 00
{3834576} normal block at 0x000001C5BAF6E750, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001C5B90AD540, 8 bytes long.
Data: <°ÜöºÅ > B0 DC F6 BA C5 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C5B90A0D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C5B90A19A0, 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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{292} normal block at 0x000001C5B90B6470, 16 bytes long.
Data: <xk ¹Å > 78 6B 0B B9 C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C5B90B5D90, 16 bytes long.
Data: <Pk ¹Å > 50 6B 0B B9 C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C5B90B6740, 16 bytes long.
Data: <(k ¹Å > 28 6B 0B B9 C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C5B90B6420, 16 bytes long.
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{288} normal block at 0x000001C5B90B54C0, 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 0x000001C5B90B67E0, 16 bytes long.
Data: <xó ¹Å > 78 F3 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C5B90B1890, 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 0x000001C5B90B65B0, 16 bytes long.
Data: <Pó ¹Å > 50 F3 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C5B90B5CF0, 16 bytes long.
Data: <(ó ¹Å > 28 F3 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C5B90B66F0, 16 bytes long.
Data: < ó ¹Å > 00 F3 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C5B90B5930, 16 bytes long.
Data: <Øò ¹Å > D8 F2 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C5B90B5A20, 16 bytes long.
Data: <°ò ¹Å > B0 F2 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C5B90B66A0, 16 bytes long.
Data: < ò ¹Å > 88 F2 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C5B90B12F0, 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 0x000001C5B90B59D0, 16 bytes long.
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{276} normal block at 0x000001C5B909F260, 320 bytes long.
Data: <ÐY ¹Å ð ¹Å > D0 59 0B B9 C5 01 00 00 F0 12 0B B9 C5 01 00 00
{275} normal block at 0x000001C5B90B5CA0, 16 bytes long.
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{274} normal block at 0x000001C5B90B6650, 16 bytes long.
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{273} normal block at 0x000001C5B90B1290, 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 0x000001C5B90B6600, 16 bytes long.
Data: < j ¹Å > 90 6A 0B B9 C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C5B90B1410, 32 bytes long.
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 0x000001C5B90B5E80, 16 bytes long.
Data: <Øi ¹Å > D8 69 0B B9 C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C5B90B6830, 16 bytes long.
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{268} normal block at 0x000001C5B90B64C0, 16 bytes long.
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{267} normal block at 0x000001C5B90B63D0, 16 bytes long.
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{266} normal block at 0x000001C5B90B6010, 16 bytes long.
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{265} normal block at 0x000001C5B90B5F20, 16 bytes long.
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{263} normal block at 0x000001C5B90B6330, 16 bytes long.
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{262} normal block at 0x000001C5B90B56F0, 40 bytes long.
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{261} normal block at 0x000001C5B90B5980, 16 bytes long.
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{260} normal block at 0x000001C5B90B5B60, 16 bytes long.
Data: <Èh ¹Å > C8 68 0B B9 C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C5B90B1110, 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 0x000001C5B90B58E0, 16 bytes long.
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{257} normal block at 0x000001C5B90B68A0, 992 bytes long.
Data: <àX ¹Å ¹Å > E0 58 0B B9 C5 01 00 00 10 11 0B B9 C5 01 00 00
{93} normal block at 0x000001C5B90B1E30, 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 0x000001C5B90AD360, 16 bytes long.
Data: <`æ ¹Å > 60 E6 09 B9 C5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C5B909E660, 40 bytes long.
Data: <`Ó ¹Å 0 ¹Å > 60 D3 0A B9 C5 01 00 00 30 1E 0B B9 C5 01 00 00
{70} normal block at 0x000001C5B90AE120, 16 bytes long.
Data: < ê“Çö > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C5B90AD310, 16 bytes long.
Data: <@é“Çö > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C5B90AD4F0, 16 bytes long.
Data: <øW Çö > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C5B90AE080, 16 bytes long.
Data: <ØW Çö > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C5B90AD270, 16 bytes long.
Data: <P Çö > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C5B90AD810, 16 bytes long.
Data: <0 Çö > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C5B90ADFE0, 16 bytes long.
Data: <à Çö > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C5B90ADF40, 16 bytes long.
Data: < Çö > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C5B90ADD10, 16 bytes long.
Data: <p Çö > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C5B90AE030, 16 bytes long.
Data: < ÀŽÇö > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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