Task 38644029
| Name | shp2_A20_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9524_6 |
| Workunit | 31589713 |
| Created | 8 May 2026, 1:38:46 UTC |
| Sent | 8 May 2026, 1:38:51 UTC |
| Report deadline | 13 May 2026, 1:38:51 UTC |
| Received | 8 May 2026, 3:24:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649650 |
| Run time | 1 hours 0 min 31 sec |
| CPU time | 1 hours 0 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,154.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 856.45 MB |
| Peak swap size | 13.07 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:25:23 (17344): wrapper (7.9.26016): starting
21:25:23 (17344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
21:25:24 (17344): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:25:24 (17344): 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
22:24:03 (17344): C:/Windows/system32/cmd.exe exited; CPU time 3631.390625
22:24:03 (17344): app exit status: 0x16
22:24:03 (17344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 41893801 bytes.
Dumping objects ->
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{3835556} normal block at 0x000001F2910F3C70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001F2910F3CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001F2910F4060, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001F2910F39D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001F292EF8BC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001F2910DB730, 235 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) : {3835478} normal block at 0x000001F2910ED0C0, 8 bytes long.
Data: < `‘ò > 00 00 60 91 F2 01 00 00
{3834701} normal block at 0x000001F2910DB860, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001F2910ED020, 8 bytes long.
Data: <°Ô ‘ò > B0 D4 0D 91 F2 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F2910E0DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F2910E1800, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001F2910F5300, 16 bytes long.
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{291} normal block at 0x000001F2910F4DB0, 16 bytes long.
Data: < ] ‘ò > 90 5D 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x000001F2910F5030, 16 bytes long.
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Data: <@] ‘ò > 40 5D 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
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Data: < ] ‘ò > 18 5D 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F2910F4C20, 16 bytes long.
Data: <ð\ ‘ò > F0 5C 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F2910DF080, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001F2910F4BD0, 16 bytes long.
Data: < ð ‘ò > 18 F0 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F2910F0810, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001F2910F4D60, 16 bytes long.
Data: <ðï ‘ò > F0 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F2910F4810, 16 bytes long.
Data: <Èï ‘ò > C8 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F2910F4720, 16 bytes long.
Data: < ï ‘ò > A0 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F2910F4B80, 16 bytes long.
Data: <xï ‘ò > 78 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F2910F5490, 16 bytes long.
Data: <Pï ‘ò > 50 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F2910F5260, 16 bytes long.
Data: <(ï ‘ò > 28 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F2910F0F90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001F2910F4B30, 16 bytes long.
Data: < ï ‘ò > 00 EF 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F2910DEF00, 320 bytes long.
Data: <0K ‘ò ‘ò > 30 4B 0F 91 F2 01 00 00 90 0F 0F 91 F2 01 00 00
{272} normal block at 0x000001F2910F5080, 16 bytes long.
Data: <Ð\ ‘ò > D0 5C 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F2910F48B0, 16 bytes long.
Data: <¨\ ‘ò > A8 5C 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F2910F07B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001F2910F51C0, 16 bytes long.
Data: < \ ‘ò > 80 5C 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F2910F06F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001F2910F4D10, 16 bytes long.
Data: <È[ ‘ò > C8 5B 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F2910F49A0, 16 bytes long.
Data: < [ ‘ò > A0 5B 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F2910F4AE0, 16 bytes long.
Data: <x[ ‘ò > 78 5B 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F2910F4A40, 16 bytes long.
Data: <P[ ‘ò > 50 5B 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F2910F5530, 16 bytes long.
Data: <([ ‘ò > 28 5B 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F2910F4E50, 16 bytes long.
Data: < [ ‘ò > 00 5B 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F2910F4FE0, 16 bytes long.
Data: < ì ‘ò > 20 EC 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F2910DEC20, 40 bytes long.
Data: <àO ‘ò À‹ï’ò > E0 4F 0F 91 F2 01 00 00 C0 8B EF 92 F2 01 00 00
{258} normal block at 0x000001F2910F54E0, 16 bytes long.
Data: <àZ ‘ò > E0 5A 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F2910F4CC0, 16 bytes long.
Data: <¸Z ‘ò > B8 5A 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F2910F0AB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001F2910F5210, 16 bytes long.
Data: < Z ‘ò > 90 5A 0F 91 F2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F2910F5A90, 992 bytes long.
Data: < R ‘ò ° ‘ò > 10 52 0F 91 F2 01 00 00 B0 0A 0F 91 F2 01 00 00
{90} normal block at 0x000001F2910F09F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001F2910ED1B0, 16 bytes long.
Data: <°Ã ‘ò > B0 C3 0D 91 F2 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F2910DC3B0, 40 bytes long.
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{67} normal block at 0x000001F2910ECFD0, 16 bytes long.
Data: < ê9 ö > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F2910ED430, 16 bytes long.
Data: <@é9 ö > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F2910ED200, 16 bytes long.
Data: <øW6 ö > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F2910ED700, 16 bytes long.
Data: <ØW6 ö > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F2910ED5C0, 16 bytes long.
Data: <P 6 ö > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F2910ED3E0, 16 bytes long.
Data: <0 6 ö > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F2910ED840, 16 bytes long.
Data: <à 6 ö > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F2910ECF80, 16 bytes long.
Data: < 6 ö > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F2910ED4D0, 16 bytes long.
Data: <p 6 ö > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F2910ED660, 16 bytes long.
Data: < À4 ö > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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