Task 38645077
| Name | shp2_A24_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6185_3 |
| Workunit | 31589754 |
| Created | 12 May 2026, 11:08:49 UTC |
| Sent | 12 May 2026, 11:08:54 UTC |
| Report deadline | 17 May 2026, 11:08:54 UTC |
| Received | 13 May 2026, 12:28:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611392 |
| Run time | 8 min 52 sec |
| CPU time | 5 min 40 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 | 697.99 MB |
| Peak swap size | 2.44 GB |
| Peak disk usage | 3.06 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>
14:20:31 (2684): wrapper (7.9.26016): starting
14:20:31 (2684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
14:20:35 (2684): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:20:35 (2684): 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
14:26:42 (2684): C:/Windows/system32/cmd.exe exited; CPU time 340.140625
14:26:42 (2684): app exit status: 0x16
14:26:42 (2684): 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: 3861243 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
{3835183} normal block at 0x00000218D6F5B800, 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 0x00000218D6F5B100, 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 0x00000218D546C5B0, 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 0x00000218D546C620, 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 0x00000218D6FA35D0, 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 0x00000218D54685A0, 8 bytes long.
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{3833963} normal block at 0x00000218D5468500, 8 bytes long.
Data: <°…IÕ > B0 85 49 D5 18 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000218D546DE10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000218D545B8F0, 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 0x00000218D5473A70, 16 bytes long.
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Data: <°JGÕ > B0 4A 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000218D546E700, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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{292} normal block at 0x00000218D5473F70, 16 bytes long.
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Data: < JGÕ > 10 4A 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000218D546C770, 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 0x00000218D5474100, 16 bytes long.
Data: <¸ÎEÕ > B8 CE 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000218D546EC40, 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 0x00000218D54745B0, 16 bytes long.
Data: < ÎEÕ > 90 CE 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000218D54746A0, 16 bytes long.
Data: <hÎEÕ > 68 CE 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000218D54746F0, 16 bytes long.
Data: <@ÎEÕ > 40 CE 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000218D5473D90, 16 bytes long.
Data: < ÎEÕ > 18 CE 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000218D5473CA0, 16 bytes long.
Data: <ðÍEÕ > F0 CD 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000218D5474650, 16 bytes long.
Data: <ÈÍEÕ > C8 CD 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000218D546ED60, 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 0x00000218D5473ED0, 16 bytes long.
Data: < ÍEÕ > A0 CD 45 D5 18 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000218D545CDA0, 320 bytes long.
Data: <Ð>GÕ `íFÕ > D0 3E 47 D5 18 02 00 00 60 ED 46 D5 18 02 00 00
{277} normal block at 0x00000218D5474560, 16 bytes long.
Data: <ðIGÕ > F0 49 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000218D54737F0, 16 bytes long.
Data: <ÈIGÕ > C8 49 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000218D546EA00, 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 0x00000218D5473840, 16 bytes long.
Data: < IGÕ > A0 49 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000218D546E520, 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 0x00000218D5473D40, 16 bytes long.
Data: <èHGÕ > E8 48 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000218D5473980, 16 bytes long.
Data: <ÀHGÕ > C0 48 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000218D5473BB0, 16 bytes long.
Data: < HGÕ > 98 48 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000218D5474740, 16 bytes long.
Data: <pHGÕ > 70 48 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000218D54740B0, 16 bytes long.
Data: <HHGÕ > 48 48 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000218D5474290, 16 bytes long.
Data: < HGÕ > 20 48 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000218D5474380, 16 bytes long.
Data: < ÆFÕ > 90 C6 46 D5 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000218D546C690, 40 bytes long.
Data: < CGÕ Ð5úÖ > 80 43 47 D5 18 02 00 00 D0 35 FA D6 18 02 00 00
{263} normal block at 0x00000218D5473AC0, 16 bytes long.
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{262} normal block at 0x00000218D5473E80, 16 bytes long.
Data: <ØGGÕ > D8 47 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000218D546E1C0, 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 0x00000218D5474470, 16 bytes long.
Data: <°GGÕ > B0 47 47 D5 18 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000218D54747B0, 992 bytes long.
Data: <pDGÕ ÀáFÕ > 70 44 47 D5 18 02 00 00 C0 E1 46 D5 18 02 00 00
{95} normal block at 0x00000218D546E4C0, 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 0x00000218D5468460, 16 bytes long.
Data: <ÐÄFÕ > D0 C4 46 D5 18 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000218D546C4D0, 40 bytes long.
Data: <`„FÕ ÀäFÕ > 60 84 46 D5 18 02 00 00 C0 E4 46 D5 18 02 00 00
{72} normal block at 0x00000218D5467740, 16 bytes long.
Data: < êš@ö > 80 EA 9A 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000218D5468410, 16 bytes long.
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{70} normal block at 0x00000218D5468000, 16 bytes long.
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{69} normal block at 0x00000218D54681E0, 16 bytes long.
Data: <ØW—@ö > D8 57 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000218D5468320, 16 bytes long.
Data: <P —@ö > 50 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000218D54680A0, 16 bytes long.
Data: <0 —@ö > 30 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000218D5467E70, 16 bytes long.
Data: <à —@ö > E0 02 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000218D54676A0, 16 bytes long.
Data: < —@ö > 10 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000218D5468370, 16 bytes long.
Data: <p —@ö > 70 04 97 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000218D5467D30, 16 bytes long.
Data: < À•@ö > 18 C0 95 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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