Task 38603765
| Name | JNK1_A13_A15_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND1849_0 |
| Workunit | 31557984 |
| Created | 11 Apr 2026, 2:51:04 UTC |
| Sent | 11 Apr 2026, 2:51:05 UTC |
| Report deadline | 16 Apr 2026, 2:51:05 UTC |
| Received | 11 Apr 2026, 3:41:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618813 |
| Run time | 45 min 16 sec |
| CPU time | 45 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 86,024.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 658.12 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:55:25 (31816): wrapper (7.9.26016): starting
22:55:25 (31816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
22:55:26 (31816): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:55:26 (31816): 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
23:39:44 (31816): C:/Windows/system32/cmd.exe exited; CPU time 2716.890625
23:39:44 (31816): app exit status: 0x16
23:39:44 (31816): 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: 76961883 bytes.
Dumping objects ->
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{3835415} normal block at 0x00000298F95C1330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835404} normal block at 0x00000298F95C0DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835393} normal block at 0x00000298F95C1480, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835382} normal block at 0x00000298F95C1640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835351} normal block at 0x00000298F78B0210, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835340} normal block at 0x00000298F78E53F0, 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) : {3835337} normal block at 0x00000298F78726C0, 8 bytes long.
Data: < >ù > 00 00 3E F9 98 02 00 00
{3834683} normal block at 0x00000298F78E4890, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834035} normal block at 0x00000298F788C170, 8 bytes long.
Data: < ‡÷ > 90 0C 87 F7 98 02 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x00000298F786DB10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{334} normal block at 0x00000298F78747A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{333} normal block at 0x00000298F788CCA0, 16 bytes long.
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{330} normal block at 0x00000298F788CA20, 16 bytes long.
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{326} normal block at 0x00000298F7889450, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{325} normal block at 0x00000298F788CDE0, 16 bytes long.
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{324} normal block at 0x00000298F788A070, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{323} normal block at 0x00000298F788CE80, 16 bytes long.
Data: <Ðé†÷ > D0 E9 86 F7 98 02 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x00000298F788C840, 16 bytes long.
Data: <¨é†÷ > A8 E9 86 F7 98 02 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x00000298F788C7F0, 16 bytes long.
Data: < é†÷ > 80 E9 86 F7 98 02 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x00000298F788C8E0, 16 bytes long.
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{318} normal block at 0x00000298F788CB60, 16 bytes long.
Data: <0é†÷ > 30 E9 86 F7 98 02 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x00000298F788CA70, 16 bytes long.
Data: < é†÷ > 08 E9 86 F7 98 02 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x00000298F7889EF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x00000298F788C980, 16 bytes long.
Data: <àè†÷ > E0 E8 86 F7 98 02 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x00000298F786E8E0, 320 bytes long.
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{313} normal block at 0x00000298F788C930, 16 bytes long.
Data: <`‹ ÷ > 60 8B 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x00000298F788CF20, 16 bytes long.
Data: <8‹ ÷ > 38 8B 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x00000298F7889E90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{310} normal block at 0x00000298F788CB10, 16 bytes long.
Data: < ‹ ÷ > 10 8B 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x00000298F788A730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{308} normal block at 0x00000298F788CED0, 16 bytes long.
Data: <XŠ ÷ > 58 8A 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000298F788CE30, 16 bytes long.
Data: <0Š ÷ > 30 8A 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000298F788CD90, 16 bytes long.
Data: < Š ÷ > 08 8A 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000298F788C030, 16 bytes long.
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{303} normal block at 0x00000298F7885670, 16 bytes long.
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{301} normal block at 0x00000298F7885620, 16 bytes long.
Data: <pš ÷ > 70 9A 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000298F7889A70, 40 bytes long.
Data: < V ÷ ‹÷ > 20 56 88 F7 98 02 00 00 10 02 8B F7 98 02 00 00
{299} normal block at 0x00000298F7885530, 16 bytes long.
Data: <p‰ ÷ > 70 89 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
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{297} normal block at 0x00000298F7889E30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x00000298F7885710, 16 bytes long.
Data: < ‰ ÷ > 20 89 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000298F7888920, 992 bytes long.
Data: < W ÷ 0ž ÷ > 10 57 88 F7 98 02 00 00 30 9E 88 F7 98 02 00 00
{131} normal block at 0x00000298F7889DD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x00000298F78855D0, 16 bytes long.
Data: <З ÷ > D0 97 88 F7 98 02 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x00000298F78897D0, 40 bytes long.
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Data: < êsØö > 80 EA 73 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x00000298F7885490, 16 bytes long.
Data: <@ésØö > 40 E9 73 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x00000298F78858A0, 16 bytes long.
Data: <øWpØö > F8 57 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x00000298F78853F0, 16 bytes long.
Data: <ØWpØö > D8 57 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x00000298F7885850, 16 bytes long.
Data: <P pØö > 50 04 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x00000298F7885800, 16 bytes long.
Data: <0 pØö > 30 04 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x00000298F7885580, 16 bytes long.
Data: <à pØö > E0 02 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x00000298F7885440, 16 bytes long.
Data: < pØö > 10 04 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x00000298F7885350, 16 bytes long.
Data: <p pØö > 70 04 70 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000298F78853A0, 16 bytes long.
Data: < ÀnØö > 18 C0 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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