Task 38644582
| Name | shp2_A22_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3297_8 |
| Workunit | 31589743 |
| Created | 8 May 2026, 23:05:21 UTC |
| Sent | 8 May 2026, 23:05:24 UTC |
| Report deadline | 13 May 2026, 23:05:24 UTC |
| Received | 9 May 2026, 1:07:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 1 hours 48 min 34 sec |
| CPU time | 1 hours 48 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.09 MB |
| Peak swap size | 7.15 GB |
| Peak disk usage | 2.82 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>
16:13:20 (5768): wrapper (7.9.26016): starting
16:13:20 (5768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
16:13:25 (5768): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:13:25 (5768): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
18:06:18 (5768): C:/Windows/system32/cmd.exe exited; CPU time 6514.859375
18:06:18 (5768): app exit status: 0x16
18:06:18 (5768): 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: 80327495 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
{3835299} normal block at 0x000002BC8CBA4770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000002BC8CBA4690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000002BC8CBA4C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000002BC8CBA4D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000002BC8E846710, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000002BC8E85F620, 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) : {3835221} normal block at 0x000002BC8CB9AB20, 8 bytes long.
Data: < öŒ¼ > 00 00 F6 8C BC 02 00 00
{3834573} normal block at 0x000002BC8E85F360, 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 0x000002BC8CB9A3A0, 8 bytes long.
Data: <päuŽ¼ > 70 E4 75 8E BC 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002BC8CBA0EF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002BC8CB95FE0, 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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{294} normal block at 0x000002BC8CBA5ED0, 16 bytes long.
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{293} normal block at 0x000002BC8CB9FD00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002BC8CBA5E80, 16 bytes long.
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{291} normal block at 0x000002BC8CBA5B10, 16 bytes long.
Data: <ÀfºŒ¼ > C0 66 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002BC8CBA56B0, 16 bytes long.
Data: < fºŒ¼ > 98 66 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BC8CBA5890, 16 bytes long.
Data: <pfºŒ¼ > 70 66 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BC8CBA4B60, 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 0x000002BC8CBA5480, 16 bytes long.
Data: <x ¹Œ¼ > 78 90 B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BC8CB9F760, 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 0x000002BC8CBA5AC0, 16 bytes long.
Data: <P ¹Œ¼ > 50 90 B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BC8CBA5E30, 16 bytes long.
Data: <( ¹Œ¼ > 28 90 B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BC8CBA5D40, 16 bytes long.
Data: < ¹Œ¼ > 00 90 B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BC8CBA5660, 16 bytes long.
Data: <Ø ¹Œ¼ > D8 8F B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BC8CBA5610, 16 bytes long.
Data: <° ¹Œ¼ > B0 8F B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BC8CBA5C00, 16 bytes long.
Data: < ¹Œ¼ > 88 8F B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BC8CB9F9A0, 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 0x000002BC8CBA55C0, 16 bytes long.
Data: <` ¹Œ¼ > 60 8F B9 8C BC 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BC8CB98F60, 320 bytes long.
Data: <ÀUºŒ¼  ù¹Œ¼ > C0 55 BA 8C BC 02 00 00 A0 F9 B9 8C BC 02 00 00
{275} normal block at 0x000002BC8CBA5750, 16 bytes long.
Data: <PfºŒ¼ > 50 66 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BC8CBA58E0, 16 bytes long.
Data: <(fºŒ¼ > 28 66 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BC8CB9FF40, 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 0x000002BC8CBA5980, 16 bytes long.
Data: < fºŒ¼ > 00 66 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BC8CB9F940, 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 0x000002BC8CBA59D0, 16 bytes long.
Data: <HeºŒ¼ > 48 65 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BC8CBA5DE0, 16 bytes long.
Data: < eºŒ¼ > 20 65 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BC8CBA5570, 16 bytes long.
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{267} normal block at 0x000002BC8CBA5CF0, 16 bytes long.
Data: <ÐdºŒ¼ > D0 64 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BC8CBA5A20, 16 bytes long.
Data: <¨dºŒ¼ > A8 64 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BC8CBA5700, 16 bytes long.
Data: < dºŒ¼ > 80 64 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BC8CBA5840, 16 bytes long.
Data: <ðJºŒ¼ > F0 4A BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BC8CBA4AF0, 40 bytes long.
Data: <@XºŒ¼ g„Ž¼ > 40 58 BA 8C BC 02 00 00 10 67 84 8E BC 02 00 00
{261} normal block at 0x000002BC8CBA5C50, 16 bytes long.
Data: <`dºŒ¼ > 60 64 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BC8CBA53E0, 16 bytes long.
Data: <8dºŒ¼ > 38 64 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002BC8CB9F820, 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 0x000002BC8CBA54D0, 16 bytes long.
Data: < dºŒ¼ > 10 64 BA 8C BC 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BC8CBA6410, 992 bytes long.
Data: <ÐTºŒ¼ ø¹Œ¼ > D0 54 BA 8C BC 02 00 00 20 F8 B9 8C BC 02 00 00
{93} normal block at 0x000002BC8CBA04E0, 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 0x000002BC8CB9AB70, 16 bytes long.
Data: <ð⸌¼ > F0 E2 B8 8C BC 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002BC8CB8E2F0, 40 bytes long.
Data: <p«¹Œ¼ à ºŒ¼ > 70 AB B9 8C BC 02 00 00 E0 04 BA 8C BC 02 00 00
{70} normal block at 0x000002BC8CB9A940, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BC8CB9AC60, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BC8CB9A7B0, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BC8CB9A760, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BC8CB9A800, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BC8CB9ADF0, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BC8CB9A1C0, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BC8CB9A5D0, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BC8CB9AF30, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BC8CB9AAD0, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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