Task 38644226
| Name | shp2_A17_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6141_6 |
| Workunit | 31589675 |
| Created | 8 May 2026, 8:22:21 UTC |
| Sent | 8 May 2026, 8:22:23 UTC |
| Report deadline | 13 May 2026, 8:22:23 UTC |
| Received | 10 May 2026, 14:05:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611392 |
| Run time | 4 hours 23 min 31 sec |
| CPU time | 4 hours 10 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,991.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 703.57 MB |
| Peak swap size | 2.44 GB |
| Peak disk usage | 3.55 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:42:24 (9400): wrapper (7.9.26016): starting
11:42:24 (9400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
11:42:28 (9400): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:42:28 (9400): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
16:03:15 (9400): C:/Windows/system32/cmd.exe exited; CPU time 15037.031250
16:03:15 (9400): app exit status: 0x16
16:03:15 (9400): 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: 169608325 bytes.
Dumping objects ->
{3835194} normal block at 0x000001F64408AD10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000001F64408AD80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001F64408B8E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x000001F64266E6C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x000001F64266E650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x000001F6440D5A30, 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) : {3835105} normal block at 0x000001F6426682E0, 8 bytes long.
Data: < ZBö > 00 00 5A 42 F6 01 00 00
{3833963} normal block at 0x000001F6426681F0, 8 bytes long.
Data: <à1 Dö > E0 31 13 44 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F642672920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F64265D010, 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 0x000001F642674630, 16 bytes long.
Data: <HLgBö > 48 4C 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F642673A00, 16 bytes long.
Data: < LgBö > 20 4C 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F64266D3D0, 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 0x000001F642673B40, 16 bytes long.
Data: <øKgBö > F8 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F6426745E0, 16 bytes long.
Data: <ÐKgBö > D0 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F642674590, 16 bytes long.
Data: <¨KgBö > A8 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F6426744F0, 16 bytes long.
Data: < KgBö > 80 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F64266E1F0, 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 0x000001F642674220, 16 bytes long.
Data: <hßfBö > 68 DF 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F64266C770, 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 0x000001F642674540, 16 bytes long.
Data: <@ßfBö > 40 DF 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F642673E60, 16 bytes long.
Data: < ßfBö > 18 DF 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F6426741D0, 16 bytes long.
Data: <ðÞfBö > F0 DE 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F642673CD0, 16 bytes long.
Data: <ÈÞfBö > C8 DE 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F6426743B0, 16 bytes long.
Data: < ÞfBö > A0 DE 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F642674360, 16 bytes long.
Data: <xÞfBö > 78 DE 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F64266C710, 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 0x000001F642674860, 16 bytes long.
Data: <PÞfBö > 50 DE 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F64266DE50, 320 bytes long.
Data: <`HgBö ÇfBö > 60 48 67 42 F6 01 00 00 10 C7 66 42 F6 01 00 00
{277} normal block at 0x000001F6426742C0, 16 bytes long.
Data: <`KgBö > 60 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F642674770, 16 bytes long.
Data: <8KgBö > 38 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F64266C6B0, 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 0x000001F6426748B0, 16 bytes long.
Data: < KgBö > 10 4B 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F64266C650, 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 0x000001F6426739B0, 16 bytes long.
Data: <XJgBö > 58 4A 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F642674180, 16 bytes long.
Data: <0JgBö > 30 4A 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F642674400, 16 bytes long.
Data: < JgBö > 08 4A 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F642673EB0, 16 bytes long.
Data: <àIgBö > E0 49 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F642673F50, 16 bytes long.
Data: <¸IgBö > B8 49 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F642673D20, 16 bytes long.
Data: < IgBö > 90 49 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F642674130, 16 bytes long.
Data: < çfBö > A0 E7 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F64266E7A0, 40 bytes long.
Data: <0AgBö 0Z Dö > 30 41 67 42 F6 01 00 00 30 5A 0D 44 F6 01 00 00
{263} normal block at 0x000001F6426746D0, 16 bytes long.
Data: <pIgBö > 70 49 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F642673A50, 16 bytes long.
Data: <HIgBö > 48 49 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F64266C950, 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 0x000001F642673AF0, 16 bytes long.
Data: < IgBö > 20 49 67 42 F6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F642674920, 992 bytes long.
Data: <ð:gBö PÉfBö > F0 3A 67 42 F6 01 00 00 50 C9 66 42 F6 01 00 00
{95} normal block at 0x000001F64266D370, 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 0x000001F6426681A0, 16 bytes long.
Data: < áfBö > 10 E1 66 42 F6 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F64266E110, 40 bytes long.
Data: <  fBö pÓfBö > A0 81 66 42 F6 01 00 00 70 D3 66 42 F6 01 00 00
{72} normal block at 0x000001F642667ED0, 16 bytes long.
Data: < êêÚ÷ > 80 EA EA DA F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F6426680B0, 16 bytes long.
Data: <@éêÚ÷ > 40 E9 EA DA F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F6426684C0, 16 bytes long.
Data: <øWçÚ÷ > F8 57 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F642668650, 16 bytes long.
Data: <ØWçÚ÷ > D8 57 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F642667E80, 16 bytes long.
Data: <P çÚ÷ > 50 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F642667AC0, 16 bytes long.
Data: <0 çÚ÷ > 30 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F642668240, 16 bytes long.
Data: <à çÚ÷ > E0 02 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F642668290, 16 bytes long.
Data: < çÚ÷ > 10 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F642667FC0, 16 bytes long.
Data: <p çÚ÷ > 70 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F642668060, 16 bytes long.
Data: < ÀåÚ÷ > 18 C0 E5 DA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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