Task 38643184
| Name | shp2_A26_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0918_1 |
| Workunit | 31589773 |
| Created | 7 May 2026, 11:02:32 UTC |
| Sent | 7 May 2026, 11:02:51 UTC |
| Report deadline | 12 May 2026, 11:02:51 UTC |
| Received | 7 May 2026, 16:45:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609629 |
| Run time | 5 hours 2 min 20 sec |
| CPU time | 5 hours 2 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,533.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 919.00 MB |
| Peak swap size | 19.05 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
14:47:58 (24476): wrapper (7.9.26016): starting
14:47:58 (24476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
14:48:01 (24476): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:48:01 (24476): 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\28\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\28\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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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
19:43:38 (24476): C:/Windows/system32/cmd.exe exited; CPU time 18140.328125
19:43:38 (24476): app exit status: 0x16
19:43:38 (24476): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 368030459 bytes.
Dumping objects ->
{3835303} normal block at 0x000001B7142360D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x000001B714236680, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001B714236840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835270} normal block at 0x000001B714236610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x000001B7142368B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835228} normal block at 0x000001B7160839D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x000001B7160E3D20, 180 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) : {3835214} normal block at 0x000001B714208700, 8 bytes long.
Data: < · > 00 00 18 14 B7 01 00 00
{3834571} normal block at 0x000001B7160E31E0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001B714208610, 8 bytes long.
Data: <Àg · > C0 67 09 16 B7 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B71420DAB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B7141FB360, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001B714213530, 16 bytes long.
Data: <¸=! · > B8 3D 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B714213350, 16 bytes long.
Data: <=! · > 90 3D 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B71420DF50, 32 bytes long.
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{286} normal block at 0x000001B714212BD0, 16 bytes long.
Data: <h=! · > 68 3D 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B714212950, 16 bytes long.
Data: <@=! · > 40 3D 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B7142128B0, 16 bytes long.
Data: < =! · > 18 3D 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B714212A90, 16 bytes long.
Data: <ð<! · > F0 3C 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B71420CE00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001B714213490, 16 bytes long.
Data: < ¼ · > 08 BC 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B71420E670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001B714212B30, 16 bytes long.
Data: <à» · > E0 BB 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B714212770, 16 bytes long.
Data: <¸» · > B8 BB 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B7142134E0, 16 bytes long.
Data: <» · > 90 BB 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B714212EF0, 16 bytes long.
Data: <h» · > 68 BB 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B714213300, 16 bytes long.
Data: <@» · > 40 BB 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B714212EA0, 16 bytes long.
Data: < » · > 18 BB 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B71420E5B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001B714212F90, 16 bytes long.
Data: <𺠷 > F0 BA 1F 14 B7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B7141FBAF0, 320 bytes long.
Data: </! · °å · > 90 2F 21 14 B7 01 00 00 B0 E5 20 14 B7 01 00 00
{269} normal block at 0x000001B714212E50, 16 bytes long.
Data: <Ð<! · > D0 3C 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B714212720, 16 bytes long.
Data: <¨<! · > A8 3C 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B71420E730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001B714212B80, 16 bytes long.
Data: <€<! · > 80 3C 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B71420DD70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001B714213440, 16 bytes long.
Data: <È;! · > C8 3B 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B714212860, 16 bytes long.
Data: < ;! · > A0 3B 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B714212A40, 16 bytes long.
Data: <x;! · > 78 3B 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B714212D60, 16 bytes long.
Data: <P;! · > 50 3B 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B7142126D0, 16 bytes long.
Data: <(;! · > 28 3B 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B714212900, 16 bytes long.
Data: < ;! · > 00 3B 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B714213620, 16 bytes long.
Data: <àÎ · > E0 CE 20 14 B7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B71420CEE0, 40 bytes long.
Data: < 6! · Ð9 · > 20 36 21 14 B7 01 00 00 D0 39 08 16 B7 01 00 00
{255} normal block at 0x000001B7142129F0, 16 bytes long.
Data: <à:! · > E0 3A 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B7142135D0, 16 bytes long.
Data: <¸:! · > B8 3A 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B71420E610, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001B714213210, 16 bytes long.
Data: <:! · > 90 3A 21 14 B7 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001B714213A90, 992 bytes long.
Data: < 2! · æ · > 10 32 21 14 B7 01 00 00 10 E6 20 14 B7 01 00 00
{87} normal block at 0x000001B71420EB50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001B7142085C0, 16 bytes long.
Data: <°Ì · > B0 CC 20 14 B7 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001B71420CCB0, 40 bytes long.
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{64} normal block at 0x000001B714208430, 16 bytes long.
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{63} normal block at 0x000001B7142088E0, 16 bytes long.
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{62} normal block at 0x000001B714207C60, 16 bytes long.
Data: <øWY"ö > F8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B714208890, 16 bytes long.
Data: <ØWY"ö > D8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B7142082F0, 16 bytes long.
Data: <P Y"ö > 50 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B714208520, 16 bytes long.
Data: <0 Y"ö > 30 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B7142086B0, 16 bytes long.
Data: <à Y"ö > E0 02 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B714208A70, 16 bytes long.
Data: < Y"ö > 10 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B714208660, 16 bytes long.
Data: <p Y"ö > 70 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B7142083E0, 16 bytes long.
Data: < ÀW"ö > 18 C0 57 22 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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