Task 38644732
| Name | shp2_A05_A25_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND3016_9 |
| Workunit | 31589914 |
| Created | 9 May 2026, 9:56:14 UTC |
| Sent | 9 May 2026, 9:56:18 UTC |
| Report deadline | 14 May 2026, 9:56:18 UTC |
| Received | 9 May 2026, 12:37:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 485535 |
| Run time | 2 hours 40 min 9 sec |
| CPU time | 2 hours 31 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,201.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 786.99 MB |
| Peak swap size | 2.58 GB |
| Peak disk usage | 3.16 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie moze uruchomic (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:58:36 (4068): wrapper (7.9.26016): starting
11:58:36 (4068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
11:58:39 (4068): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:58:39 (4068): 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
14:36:48 (4068): C:/Windows/system32/cmd.exe exited; CPU time 9082.500000
14:36:48 (4068): app exit status: 0x16
14:36:48 (4068): 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: 121555101 bytes.
Dumping objects ->
{3835180} normal block at 0x0000022A76871A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x0000022A76871AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x0000022A76871680, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835147} normal block at 0x0000022A76871610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x0000022A76870CE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835105} normal block at 0x0000022A7691BB00, 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) : {3835092} normal block at 0x0000022A74EF5FA0, 8 bytes long.
Data: < êt* > 00 00 EA 74 2A 02 00 00
{3833947} normal block at 0x0000022A74EF53C0, 8 bytes long.
Data: <0ä‡v* > 30 E4 87 76 2A 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000022A74F00A90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022A74EE5C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x0000022A74F01D50, 16 bytes long.
Data: <8-ðt* > 38 2D F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022A74F01D00, 16 bytes long.
Data: < -ðt* > 10 2D F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022A74EFB630, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000022A74F01C10, 16 bytes long.
Data: <è,ðt* > E8 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022A74F01BC0, 16 bytes long.
Data: <À,ðt* > C0 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022A74F02020, 16 bytes long.
Data: < ,ðt* > 98 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022A74F01FD0, 16 bytes long.
Data: <p,ðt* > 70 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022A74EFA480, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000022A74F022F0, 16 bytes long.
Data: <Ø[ît* > D8 5B EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022A74EFB570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000022A74F02390, 16 bytes long.
Data: <°[ît* > B0 5B EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022A74F018F0, 16 bytes long.
Data: < [ît* > 88 5B EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022A74F027A0, 16 bytes long.
Data: <`[ît* > 60 5B EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022A74F022A0, 16 bytes long.
Data: <8[ît* > 38 5B EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022A74F01AD0, 16 bytes long.
Data: < [ît* > 10 5B EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022A74F01A80, 16 bytes long.
Data: <èZît* > E8 5A EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022A74EFB930, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000022A74F02660, 16 bytes long.
Data: <ÀZît* > C0 5A EE 74 2A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022A74EE5AC0, 320 bytes long.
Data: <`&ðt* 0¹ït* > 60 26 F0 74 2A 02 00 00 30 B9 EF 74 2A 02 00 00
{269} normal block at 0x0000022A74F02110, 16 bytes long.
Data: <P,ðt* > 50 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022A74F02340, 16 bytes long.
Data: <(,ðt* > 28 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022A74EFBF30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000022A74F02200, 16 bytes long.
Data: < ,ðt* > 00 2C F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022A74EFBCF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000022A74F01940, 16 bytes long.
Data: <H+ðt* > 48 2B F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022A74F02750, 16 bytes long.
Data: < +ðt* > 20 2B F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022A74F01C60, 16 bytes long.
Data: <ø*ðt* > F8 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022A74F02610, 16 bytes long.
Data: <Ð*ðt* > D0 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022A74F02570, 16 bytes long.
Data: <¨*ðt* > A8 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022A74F01F30, 16 bytes long.
Data: < *ðt* > 80 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022A74F01B20, 16 bytes long.
Data: <`¥ït* > 60 A5 EF 74 2A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022A74EFA560, 40 bytes long.
Data: < ðt* »‘v* > 20 1B F0 74 2A 02 00 00 00 BB 91 76 2A 02 00 00
{255} normal block at 0x0000022A74F02520, 16 bytes long.
Data: <`*ðt* > 60 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022A74F01A30, 16 bytes long.
Data: <8*ðt* > 38 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022A74EFB510, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000022A74F01B70, 16 bytes long.
Data: < *ðt* > 10 2A F0 74 2A 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000022A74F02A10, 992 bytes long.
Data: <p ðt* µït* > 70 1B F0 74 2A 02 00 00 10 B5 EF 74 2A 02 00 00
{87} normal block at 0x0000022A74EFC170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000022A74EF5AF0, 16 bytes long.
Data: <p ït* > 70 A1 EF 74 2A 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000022A74EFA170, 40 bytes long.
Data: <ðZït* pÁït* > F0 5A EF 74 2A 02 00 00 70 C1 EF 74 2A 02 00 00
{64} normal block at 0x0000022A74EF5E60, 16 bytes long.
Data: < ê’Ó÷ > 80 EA 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022A74EF5B40, 16 bytes long.
Data: <@é’Ó÷ > 40 E9 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022A74EF5E10, 16 bytes long.
Data: <øWÓ÷ > F8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022A74EF60E0, 16 bytes long.
Data: <ØWÓ÷ > D8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022A74EF54B0, 16 bytes long.
Data: <P Ó÷ > 50 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022A74EF5C30, 16 bytes long.
Data: <0 Ó÷ > 30 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022A74EF5DC0, 16 bytes long.
Data: <à Ó÷ > E0 02 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022A74EF6090, 16 bytes long.
Data: < Ó÷ > 10 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022A74EF5820, 16 bytes long.
Data: <p Ó÷ > 70 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022A74EF5EB0, 16 bytes long.
Data: < ÀÓ÷ > 18 C0 8D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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