Task 38643877
| Name | shp2_A21_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2694_7 |
| Workunit | 31589736 |
| Created | 7 May 2026, 21:56:56 UTC |
| Sent | 7 May 2026, 21:56:57 UTC |
| Report deadline | 12 May 2026, 21:56:57 UTC |
| Received | 7 May 2026, 22:01:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638757 |
| Run time | 3 min 12 sec |
| CPU time | 1 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,120.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 739.89 MB |
| Peak swap size | 11.50 GB |
| Peak disk usage | 2.81 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>
17:58:09 (14180): wrapper (7.9.26016): starting
17:58:09 (14180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
17:58:12 (14180): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:58:12 (14180): 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\28\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\28\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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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
18:00:16 (14180): C:/Windows/system32/cmd.exe exited; CPU time 104.359375
18:00:16 (14180): app exit status: 0x16
18:00:16 (14180): 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: 2332759 bytes.
Dumping objects ->
{3835279} normal block at 0x000001F0D74DD330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x000001F0D74DD020, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001F0D74DD410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835246} normal block at 0x000001F0D5780610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001F0D5780530, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835204} normal block at 0x000001F0D75266E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x000001F0D753E9D0, 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) : {3835190} normal block at 0x000001F0D577D540, 8 bytes long.
Data: < ÆÕð > 00 00 C6 D5 F0 01 00 00
{3834568} normal block at 0x000001F0D753E870, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001F0D577D9F0, 8 bytes long.
Data: <ÐÚvÕð > D0 DA 76 D5 F0 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F0D5770DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F0D57728C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F0D5785B10, 16 bytes long.
Data: <hgxÕð > 68 67 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F0D5786380, 16 bytes long.
Data: <@gxÕð > 40 67 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F0D5781730, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F0D5786330, 16 bytes long.
Data: < gxÕð > 18 67 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F0D5785D90, 16 bytes long.
Data: <ðfxÕð > F0 66 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F0D5785BB0, 16 bytes long.
Data: <ÈfxÕð > C8 66 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F0D57862E0, 16 bytes long.
Data: < fxÕð > A0 66 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F0D5780450, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F0D5785570, 16 bytes long.
Data: <hùvÕð > 68 F9 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F0D5781670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F0D5785E80, 16 bytes long.
Data: <@ùvÕð > 40 F9 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F0D5786290, 16 bytes long.
Data: < ùvÕð > 18 F9 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F0D5785610, 16 bytes long.
Data: <ðøvÕð > F0 F8 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F0D5785750, 16 bytes long.
Data: <ÈøvÕð > C8 F8 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F0D57860B0, 16 bytes long.
Data: < øvÕð > A0 F8 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F0D5785CA0, 16 bytes long.
Data: <xøvÕð > 78 F8 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F0D5781910, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F0D57854D0, 16 bytes long.
Data: <PøvÕð > 50 F8 76 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F0D576F850, 320 bytes long.
Data: <ÐTxÕð xÕð > D0 54 78 D5 F0 01 00 00 10 19 78 D5 F0 01 00 00
{277} normal block at 0x000001F0D5785CF0, 16 bytes long.
Data: < fxÕð > 80 66 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F0D5785AC0, 16 bytes long.
Data: <XfxÕð > 58 66 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F0D5780D70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F0D5786100, 16 bytes long.
Data: <0fxÕð > 30 66 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F0D57811F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F0D5785A70, 16 bytes long.
Data: <xexÕð > 78 65 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F0D5785F20, 16 bytes long.
Data: <PexÕð > 50 65 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F0D5786150, 16 bytes long.
Data: <(exÕð > 28 65 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F0D5786010, 16 bytes long.
Data: < exÕð > 00 65 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F0D5786060, 16 bytes long.
Data: <ØdxÕð > D8 64 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F0D5785C50, 16 bytes long.
Data: <°dxÕð > B0 64 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F0D5785E30, 16 bytes long.
Data: <° xÕð > B0 08 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F0D57808B0, 40 bytes long.
Data: <0^xÕð àfR×ð > 30 5E 78 D5 F0 01 00 00 E0 66 52 D7 F0 01 00 00
{263} normal block at 0x000001F0D5785ED0, 16 bytes long.
Data: < dxÕð > 90 64 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F0D5785890, 16 bytes long.
Data: <hdxÕð > 68 64 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F0D57819D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F0D5785660, 16 bytes long.
Data: <@dxÕð > 40 64 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F0D5786440, 992 bytes long.
Data: <`VxÕð Ð xÕð > 60 56 78 D5 F0 01 00 00 D0 19 78 D5 F0 01 00 00
{95} normal block at 0x000001F0D57817F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F0D577D680, 16 bytes long.
Data: <ð xÕð > F0 06 78 D5 F0 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F0D57806F0, 40 bytes long.
Data: < ÖwÕð ð xÕð > 80 D6 77 D5 F0 01 00 00 F0 17 78 D5 F0 01 00 00
{72} normal block at 0x000001F0D577DE00, 16 bytes long.
Data: < êÕ^÷ > 80 EA D5 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F0D577DB30, 16 bytes long.
Data: <@éÕ^÷ > 40 E9 D5 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F0D577D590, 16 bytes long.
Data: <øWÒ^÷ > F8 57 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F0D577DA90, 16 bytes long.
Data: <ØWÒ^÷ > D8 57 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F0D577DDB0, 16 bytes long.
Data: <P Ò^÷ > 50 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F0D577D4A0, 16 bytes long.
Data: <0 Ò^÷ > 30 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F0D577D4F0, 16 bytes long.
Data: <à Ò^÷ > E0 02 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F0D577D360, 16 bytes long.
Data: < Ò^÷ > 10 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F0D577D400, 16 bytes long.
Data: <p Ò^÷ > 70 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F0D577D450, 16 bytes long.
Data: < ÀÐ^÷ > 18 C0 D0 5E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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