Task 38642975
| Name | shp2_A01_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5516_0 |
| Workunit | 31589596 |
| Created | 7 May 2026, 10:33:01 UTC |
| Sent | 7 May 2026, 10:33:10 UTC |
| Report deadline | 12 May 2026, 10:33:10 UTC |
| Received | 7 May 2026, 11:00:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632103 |
| Run time | 23 min 6 sec |
| CPU time | 22 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,331.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.39 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
12:36:17 (4436): wrapper (7.9.26016): starting
12:36:17 (4436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
12:36:19 (4436): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:36:19 (4436): 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
12:58:32 (4436): C:/Windows/system32/cmd.exe exited; CPU time 1367.968750
12:58:32 (4436): app exit status: 0x16
12:58:32 (4436): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 16894059 bytes.
Dumping objects ->
{3835340} normal block at 0x0000027C45E10FB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835329} normal block at 0x0000027C45E10D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x0000027C45E10CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835307} normal block at 0x0000027C45E116B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x0000027C45E10B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835265} normal block at 0x0000027C45EBB9A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x0000027C45FA5CC0, 140 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) : {3835251} normal block at 0x0000027C44196FB0, 8 bytes long.
Data: < D| > 00 00 15 44 7C 02 00 00
{3834606} normal block at 0x0000027C45FA5300, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833979} normal block at 0x0000027C44196EC0, 8 bytes long.
Data: < iõE| > 00 69 F5 45 7C 02 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000027C441A1090, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000027C441A1F90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{305} normal block at 0x0000027C441A2BC0, 16 bytes long.
Data: <ø8 D| > F8 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000027C441A2A30, 16 bytes long.
Data: <Ð8 D| > D0 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000027C4419D590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{302} normal block at 0x0000027C441A2800, 16 bytes long.
Data: <¨8 D| > A8 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000027C441A2DF0, 16 bytes long.
Data: < 8 D| > 80 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000027C441A2A80, 16 bytes long.
Data: <X8 D| > 58 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000027C441A3110, 16 bytes long.
Data: <08 D| > 30 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027C4419B780, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x0000027C441A24E0, 16 bytes long.
Data: < ¾ D| > 08 BE 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027C4419D470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x0000027C441A2760, 16 bytes long.
Data: <འD| > E0 BD 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027C441A2CB0, 16 bytes long.
Data: <¸½ D| > B8 BD 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027C441A2850, 16 bytes long.
Data: < ½ D| > 90 BD 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027C441A2990, 16 bytes long.
Data: <h½ D| > 68 BD 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027C441A2940, 16 bytes long.
Data: <@½ D| > 40 BD 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027C441A2C60, 16 bytes long.
Data: < ½ D| > 18 BD 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027C4419D1D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x0000027C441A2490, 16 bytes long.
Data: <ð¼ D| > F0 BC 18 44 7C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027C4418BCF0, 320 bytes long.
Data: < $ D| ÐÑ D| > 90 24 1A 44 7C 02 00 00 D0 D1 19 44 7C 02 00 00
{285} normal block at 0x0000027C441A3020, 16 bytes long.
Data: < 8 D| > 10 38 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027C441A28F0, 16 bytes long.
Data: <è7 D| > E8 37 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027C4419D6B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x0000027C441A2F80, 16 bytes long.
Data: <À7 D| > C0 37 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027C4419D410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x0000027C441A27B0, 16 bytes long.
Data: < 7 D| > 08 37 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027C441A2710, 16 bytes long.
Data: <à6 D| > E0 36 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027C441A2620, 16 bytes long.
Data: <¸6 D| > B8 36 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027C441A25D0, 16 bytes long.
Data: < 6 D| > 90 36 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027C441A2530, 16 bytes long.
Data: <h6 D| > 68 36 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027C441A28A0, 16 bytes long.
Data: <@6 D| > 40 36 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027C441A2FD0, 16 bytes long.
Data: <Pµ D| > 50 B5 19 44 7C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027C4419B550, 40 bytes long.
Data: <Ð/ D|  ¹ëE| > D0 2F 1A 44 7C 02 00 00 A0 B9 EB 45 7C 02 00 00
{271} normal block at 0x0000027C441A2B70, 16 bytes long.
Data: < 6 D| > 20 36 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027C441A2EE0, 16 bytes long.
Data: <ø5 D| > F8 35 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027C4419CFF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x0000027C441A2670, 16 bytes long.
Data: <Ð5 D| > D0 35 1A 44 7C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027C441A35D0, 992 bytes long.
Data: <p& D| ðÏ D| > 70 26 1A 44 7C 02 00 00 F0 CF 19 44 7C 02 00 00
{103} normal block at 0x0000027C4419D710, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x0000027C44196F10, 16 bytes long.
Data: <0¶ D| > 30 B6 19 44 7C 02 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x0000027C4419B630, 40 bytes long.
Data: < o D| × D| > 10 6F 19 44 7C 02 00 00 10 D7 19 44 7C 02 00 00
{80} normal block at 0x0000027C44197500, 16 bytes long.
Data: < êòtö > 80 EA F2 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000027C44196E70, 16 bytes long.
Data: <@éòtö > 40 E9 F2 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000027C44196DD0, 16 bytes long.
Data: <øWïtö > F8 57 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000027C44196A60, 16 bytes long.
Data: <ØWïtö > D8 57 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000027C44197320, 16 bytes long.
Data: <P ïtö > 50 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000027C44197410, 16 bytes long.
Data: <0 ïtö > 30 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000027C44196D30, 16 bytes long.
Data: <à ïtö > E0 02 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000027C441972D0, 16 bytes long.
Data: < ïtö > 10 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000027C441973C0, 16 bytes long.
Data: <p ïtö > 70 04 EF 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027C44196970, 16 bytes long.
Data: < Àítö > 18 C0 ED 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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