Task 38621905
| Name | p38_2_A22_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND6678_0 |
| Workunit | 31572744 |
| Created | 20 Apr 2026, 12:06:37 UTC |
| Sent | 20 Apr 2026, 12:06:46 UTC |
| Report deadline | 25 Apr 2026, 12:06:46 UTC |
| Received | 20 Apr 2026, 12:49:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639237 |
| Run time | 39 min 27 sec |
| CPU time | 35 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,330.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.81 MB |
| Peak swap size | 9.83 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:08:20 (7104): wrapper (7.9.26016): starting
07:08:20 (7104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
07:08:21 (7104): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:08:21 (7104): 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 'D:\BOINCData\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 'D:\BOINCData\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 "D:\BOINCData\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\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
07:47:11 (7104): C:/Windows/system32/cmd.exe exited; CPU time 2144.359375
07:47:11 (7104): app exit status: 0x16
07:47:11 (7104): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 29491429 bytes.
Dumping objects ->
{3835219} normal block at 0x000002467D354B10, 48 bytes long.
Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835208} normal block at 0x000002467F1B66D0, 32 bytes long.
Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835197} normal block at 0x000002467F1B5E30, 32 bytes long.
Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61
{3835186} normal block at 0x000002467F1B5590, 32 bytes long.
Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835175} normal block at 0x000002467F1B6010, 32 bytes long.
Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44
{3835144} normal block at 0x000002467D3546B0, 48 bytes long.
Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835133} normal block at 0x000002467F17E3C0, 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) : {3835130} normal block at 0x000002467D34D900, 8 bytes long.
Data: < w}F > 00 00 77 7D 46 02 00 00
{3834534} normal block at 0x000002467F17E100, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002467D34DA90, 8 bytes long.
Data: <À6 F > C0 36 1C 7F 46 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002467D341010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002467D3417F0, 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 0x000002467D356090, 16 bytes long.
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{292} normal block at 0x000002467D351490, 32 bytes long.
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{291} normal block at 0x000002467D356040, 16 bytes long.
Data: <xd5}F > 78 64 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002467D355D20, 16 bytes long.
Data: <Pd5}F > 50 64 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002467D355DC0, 16 bytes long.
Data: <(d5}F > 28 64 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002467D355CD0, 16 bytes long.
Data: < d5}F > 00 64 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002467D354720, 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 0x000002467D355A00, 16 bytes long.
Data: <øì3}F > F8 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002467D3510D0, 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 0x000002467D3552D0, 16 bytes long.
Data: <Ðì3}F > D0 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002467D355C80, 16 bytes long.
Data: <¨ì3}F > A8 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002467D355230, 16 bytes long.
Data: < ì3}F > 80 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002467D355FF0, 16 bytes long.
Data: <Xì3}F > 58 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002467D3559B0, 16 bytes long.
Data: <0ì3}F > 30 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002467D355780, 16 bytes long.
Data: < ì3}F > 08 EC 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002467D351070, 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 0x000002467D355640, 16 bytes long.
Data: <àë3}F > E0 EB 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002467D33EBE0, 320 bytes long.
Data: <@V5}F p 5}F > 40 56 35 7D 46 02 00 00 70 10 35 7D 46 02 00 00
{274} normal block at 0x000002467D355460, 16 bytes long.
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{273} normal block at 0x000002467D355960, 16 bytes long.
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{272} normal block at 0x000002467D3511F0, 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 0x000002467D3556E0, 16 bytes long.
Data: < c5}F > 90 63 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002467D351010, 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 0x000002467D355FA0, 16 bytes long.
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{268} normal block at 0x000002467D355870, 16 bytes long.
Data: <°b5}F > B0 62 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002467D355410, 16 bytes long.
Data: < b5}F > 88 62 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002467D3555F0, 16 bytes long.
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{265} normal block at 0x000002467D355F50, 16 bytes long.
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{264} normal block at 0x000002467D355370, 16 bytes long.
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{262} normal block at 0x000002467D355730, 16 bytes long.
Data: <`L5}F > 60 4C 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002467D354C60, 40 bytes long.
Data: <0W5}F °F5}F > 30 57 35 7D 46 02 00 00 B0 46 35 7D 46 02 00 00
{260} normal block at 0x000002467D355C30, 16 bytes long.
Data: <ða5}F > F0 61 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002467D355F00, 16 bytes long.
Data: <Èa5}F > C8 61 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002467D350DD0, 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 0x000002467D355EB0, 16 bytes long.
Data: < a5}F > A0 61 35 7D 46 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002467D3561A0, 992 bytes long.
Data: <°^5}F Ð 5}F > B0 5E 35 7D 46 02 00 00 D0 0D 35 7D 46 02 00 00
{92} normal block at 0x000002467D350BF0, 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 0x000002467D34CFF0, 16 bytes long.
Data: <`À3}F > 60 C0 33 7D 46 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002467D33C060, 40 bytes long.
Data: <ðÏ4}F ð 5}F > F0 CF 34 7D 46 02 00 00 F0 0B 35 7D 46 02 00 00
{69} normal block at 0x000002467D34D450, 16 bytes long.
Data: < ê>µ÷ > 80 EA 3E B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002467D34D9F0, 16 bytes long.
Data: <@é>µ÷ > 40 E9 3E B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002467D34CF50, 16 bytes long.
Data: <øW;µ÷ > F8 57 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002467D34D4F0, 16 bytes long.
Data: <ØW;µ÷ > D8 57 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002467D34CF00, 16 bytes long.
Data: <P ;µ÷ > 50 04 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002467D34D950, 16 bytes long.
Data: <0 ;µ÷ > 30 04 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002467D34DC70, 16 bytes long.
Data: <à ;µ÷ > E0 02 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002467D34D310, 16 bytes long.
Data: < ;µ÷ > 10 04 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002467D34D1D0, 16 bytes long.
Data: <p ;µ÷ > 70 04 3B B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002467D34D590, 16 bytes long.
Data: < À9µ÷ > 18 C0 39 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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