Task 38643657
| Name | shp2_A01_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7730_5 |
| Workunit | 31589590 |
| Created | 7 May 2026, 17:03:49 UTC |
| Sent | 7 May 2026, 17:04:02 UTC |
| Report deadline | 12 May 2026, 17:04:02 UTC |
| Received | 7 May 2026, 19:26:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652152 |
| Run time | 1 hours 42 min 58 sec |
| CPU time | 1 hours 27 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,463.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 839.93 MB |
| Peak swap size | 5.56 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:45:01 (19100): wrapper (7.9.26016): starting
13:45:01 (19100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
13:45:05 (19100): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:45:05 (19100): 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
15:25:11 (19100): C:/Windows/system32/cmd.exe exited; CPU time 5271.531250
15:25:11 (19100): app exit status: 0x16
15:25:11 (19100): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 97099433 bytes.
Dumping objects ->
{3835310} normal block at 0x000001B0D53310A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001B0D5330F50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001B0D5331CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001B0D5331030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001B0D5331730, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001B0D5426660, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001B0D543E3A0, 102 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) : {3835221} normal block at 0x000001B0D3938B40, 8 bytes long.
Data: < TÕ° > 00 00 54 D5 B0 01 00 00
{3834583} normal block at 0x000001B0D543E7C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001B0D3938AA0, 8 bytes long.
Data: < ÝCÕ° > 20 DD 43 D5 B0 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B0D3943010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B0D392AE40, 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 0x000001B0D3944500, 16 bytes long.
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{296} normal block at 0x000001B0D39444B0, 16 bytes long.
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{295} normal block at 0x000001B0D3940A10, 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 0x000001B0D3944280, 16 bytes long.
Data: <8÷“Ó° > 38 F7 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B0D3944460, 16 bytes long.
Data: < ÷“Ó° > 10 F7 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B0D3944230, 16 bytes long.
Data: <èö“Ó° > E8 F6 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B0D39441E0, 16 bytes long.
Data: <Àö“Ó° > C0 F6 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B0D393DF50, 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 0x000001B0D3944AF0, 16 bytes long.
Data: <èh’Ó° > E8 68 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B0D393FE10, 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 0x000001B0D3944A00, 16 bytes long.
Data: <Àh’Ó° > C0 68 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B0D3944190, 16 bytes long.
Data: < h’Ó° > 98 68 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B0D3944FF0, 16 bytes long.
Data: <ph’Ó° > 70 68 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B0D3944BE0, 16 bytes long.
Data: <Hh’Ó° > 48 68 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B0D3944140, 16 bytes long.
Data: < h’Ó° > 20 68 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B0D39440F0, 16 bytes long.
Data: <øg’Ó° > F8 67 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B0D3940230, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{279} normal block at 0x000001B0D3944B90, 16 bytes long.
Data: <Ðg’Ó° > D0 67 92 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B0D39267D0, 320 bytes long.
Data: < K”Ó° 0 ”Ó° > 90 4B 94 D3 B0 01 00 00 30 02 94 D3 B0 01 00 00
{277} normal block at 0x000001B0D3944FA0, 16 bytes long.
Data: < ö“Ó° > A0 F6 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B0D3944F50, 16 bytes long.
Data: <xö“Ó° > 78 F6 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B0D39406B0, 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 0x000001B0D3944F00, 16 bytes long.
Data: <Pö“Ó° > 50 F6 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B0D3940590, 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 0x000001B0D3944870, 16 bytes long.
Data: < õ“Ó° > 98 F5 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B0D39448C0, 16 bytes long.
Data: <põ“Ó° > 70 F5 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B0D3944370, 16 bytes long.
Data: <Hõ“Ó° > 48 F5 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B0D3944960, 16 bytes long.
Data: < õ“Ó° > 20 F5 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B0D3944E60, 16 bytes long.
Data: <øô“Ó° > F8 F4 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B0D39442D0, 16 bytes long.
Data: <Ðô“Ó° > D0 F4 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B0D3944C80, 16 bytes long.
Data: <àÞ“Ó° > E0 DE 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B0D393DEE0, 40 bytes long.
Data: < L”Ó° `fBÕ° > 80 4C 94 D3 B0 01 00 00 60 66 42 D5 B0 01 00 00
{263} normal block at 0x000001B0D39440A0, 16 bytes long.
Data: <°ô“Ó° > B0 F4 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B0D3944410, 16 bytes long.
Data: < ô“Ó° > 88 F4 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B0D393FD50, 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 0x000001B0D3944320, 16 bytes long.
Data: <`ô“Ó° > 60 F4 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B0D393F460, 992 bytes long.
Data: < C”Ó° Pý“Ó° > 20 43 94 D3 B0 01 00 00 50 FD 93 D3 B0 01 00 00
{95} normal block at 0x000001B0D393FC90, 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 0x000001B0D39393B0, 16 bytes long.
Data: <ÐÛ“Ó° > D0 DB 93 D3 B0 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B0D393DBD0, 40 bytes long.
Data: <°““Ó° ü“Ó° > B0 93 93 D3 B0 01 00 00 90 FC 93 D3 B0 01 00 00
{72} normal block at 0x000001B0D3939310, 16 bytes long.
Data: < ê .ö > 80 EA 19 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B0D3938D20, 16 bytes long.
Data: <@é .ö > 40 E9 19 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B0D3938FA0, 16 bytes long.
Data: <øW .ö > F8 57 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B0D3938CD0, 16 bytes long.
Data: <ØW .ö > D8 57 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B0D3939220, 16 bytes long.
Data: <P .ö > 50 04 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B0D39390E0, 16 bytes long.
Data: <0 .ö > 30 04 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B0D3939040, 16 bytes long.
Data: <à .ö > E0 02 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B0D39385F0, 16 bytes long.
Data: < .ö > 10 04 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B0D39391D0, 16 bytes long.
Data: <p .ö > 70 04 16 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B0D3938820, 16 bytes long.
Data: < À .ö > 18 C0 14 2E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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