Task 38643565
| Name | shp2_A12_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8353_3 |
| Workunit | 31589663 |
| Created | 7 May 2026, 15:37:45 UTC |
| Sent | 7 May 2026, 15:37:52 UTC |
| Report deadline | 12 May 2026, 15:37:52 UTC |
| Received | 7 May 2026, 18:00:38 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 2 hours 21 min 6 sec |
| CPU time | 2 hours 19 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,358.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 877.32 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:38:47 (25760): wrapper (7.9.26016): starting
08:38:47 (25760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
08:38:49 (25760): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:38:49 (25760): 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
10:59:04 (25760): C:/Windows/system32/cmd.exe exited; CPU time 8373.625000
10:59:04 (25760): app exit status: 0x16
10:59:04 (25760): 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: 110044543 bytes.
Dumping objects ->
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{3835305} normal block at 0x000002B2F82351B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000002B2F8235370, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x000002B2F8235450, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000002B2F8235680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000002B2FA0C4290, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000002B2FA0DEEC0, 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) : {3835227} normal block at 0x000002B2F822D9D0, 8 bytes long.
Data: < }ø² > 00 00 7D F8 B2 02 00 00
{3834576} normal block at 0x000002B2FA0DF2E0, 102 bytes long.
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{3833959} normal block at 0x000002B2F822D340, 8 bytes long.
Data: < J ú² > 80 4A 15 FA B2 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B2F82213B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B2F8221ED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <xk#ø² > 78 6B 23 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B2F8236100, 16 bytes long.
Data: <Pk#ø² > 50 6B 23 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B2F82360B0, 16 bytes long.
Data: <(k#ø² > 28 6B 23 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B2F8235E80, 16 bytes long.
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{288} normal block at 0x000002B2F82357D0, 48 bytes long.
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{287} normal block at 0x000002B2F8236010, 16 bytes long.
Data: < ó!ø² > 98 F3 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B2F82313D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002B2F82361F0, 16 bytes long.
Data: <pó!ø² > 70 F3 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B2F8235F20, 16 bytes long.
Data: <Hó!ø² > 48 F3 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B2F8235B10, 16 bytes long.
Data: < ó!ø² > 20 F3 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B2F8235D40, 16 bytes long.
Data: <øò!ø² > F8 F2 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B2F8236420, 16 bytes long.
Data: <Ðò!ø² > D0 F2 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B2F82363D0, 16 bytes long.
Data: <¨ò!ø² > A8 F2 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B2F8230E30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002B2F8235CA0, 16 bytes long.
Data: < ò!ø² > 80 F2 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B2F821F280, 320 bytes long.
Data: < \#ø² 0 #ø² > A0 5C 23 F8 B2 02 00 00 30 0E 23 F8 B2 02 00 00
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{273} normal block at 0x000002B2F8231670, 32 bytes long.
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{272} normal block at 0x000002B2F8235DE0, 16 bytes long.
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{271} normal block at 0x000002B2F8231250, 32 bytes long.
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{270} normal block at 0x000002B2F82365B0, 16 bytes long.
Data: <Øi#ø² > D8 69 23 F8 B2 02 00 00 00 00 00 00 00 00 00 00
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{265} normal block at 0x000002B2F8235930, 16 bytes long.
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{263} normal block at 0x000002B2F82358E0, 16 bytes long.
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{262} normal block at 0x000002B2F8235290, 40 bytes long.
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Data: <Èh#ø² > C8 68 23 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B2F8231370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002B2F8235E30, 16 bytes long.
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{257} normal block at 0x000002B2F82368A0, 992 bytes long.
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Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002B2F822DE30, 16 bytes long.
Data: <0æ!ø² > 30 E6 21 F8 B2 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002B2F821E630, 40 bytes long.
Data: <0Þ"ø² ° #ø² > 30 DE 22 F8 B2 02 00 00 B0 15 23 F8 B2 02 00 00
{70} normal block at 0x000002B2F822DBB0, 16 bytes long.
Data: < ê“Çö > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B2F822DDE0, 16 bytes long.
Data: <@é“Çö > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B2F822D6B0, 16 bytes long.
Data: <øW Çö > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B2F822D2F0, 16 bytes long.
Data: <ØW Çö > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B2F822DA20, 16 bytes long.
Data: <P Çö > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B2F822D5C0, 16 bytes long.
Data: <0 Çö > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B2F822E010, 16 bytes long.
Data: <à Çö > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B2F822D250, 16 bytes long.
Data: < Çö > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B2F822DD40, 16 bytes long.
Data: <p Çö > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B2F822D660, 16 bytes long.
Data: < ÀŽÇö > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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