Task 38644523
| Name | shp2_A26_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6734_4 |
| Workunit | 31589765 |
| Created | 8 May 2026, 20:36:45 UTC |
| Sent | 8 May 2026, 20:36:50 UTC |
| Report deadline | 13 May 2026, 20:36:50 UTC |
| Received | 8 May 2026, 21:49:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629577 |
| Run time | 1 hours 10 min 21 sec |
| CPU time | 1 hours 6 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 907.04 MB |
| Peak swap size | 10.29 GB |
| Peak disk usage | 3.10 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>
16:38:26 (41032): wrapper (7.9.26016): starting
16:38:26 (41032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
16:38:27 (41032): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:27 (41032): 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
17:48:12 (41032): C:/Windows/system32/cmd.exe exited; CPU time 3995.203125
17:48:12 (41032): app exit status: 0x16
17:48:12 (41032): 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: 87772285 bytes.
Dumping objects ->
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{3835524} normal block at 0x0000019DCFD78540, 48 bytes long.
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{3835513} normal block at 0x0000019DCFD78930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835502} normal block at 0x0000019DCFD78850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835491} normal block at 0x0000019DCFD787E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835460} normal block at 0x0000019DD1A0D450, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x0000019DD1A21020, 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) : {3835446} normal block at 0x0000019DCFD6F9C0, 8 bytes long.
Data: < ÍÏ > 00 00 CD CF 9D 01 00 00
{3834673} normal block at 0x0000019DD1A215A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x0000019DCFD6FE70, 8 bytes long.
Data: <`l×Ï > 60 6C D7 CF 9D 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019DCFD64400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019DCFD61F90, 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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{289} normal block at 0x0000019DCFD71CA0, 32 bytes long.
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{288} normal block at 0x0000019DCFD77770, 16 bytes long.
Data: <ÈŒ×Ï > C8 8C D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019DCFD772C0, 16 bytes long.
Data: < Œ×Ï > A0 8C D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019DCFD77720, 16 bytes long.
Data: <xŒ×Ï > 78 8C D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019DCFD773B0, 16 bytes long.
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{284} normal block at 0x0000019DCFD78310, 48 bytes long.
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{283} normal block at 0x0000019DCFD77AE0, 16 bytes long.
Data: <(½ÕÏ > 28 BD D5 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019DCFD71B20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000019DCFD77220, 16 bytes long.
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{279} normal block at 0x0000019DCFD77D60, 16 bytes long.
Data: <ؼÕÏ > D8 BC D5 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019DCFD777C0, 16 bytes long.
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{277} normal block at 0x0000019DCFD776D0, 16 bytes long.
Data: < ¼ÕÏ > 88 BC D5 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019DCFD77680, 16 bytes long.
Data: <`¼ÕÏ > 60 BC D5 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019DCFD774F0, 16 bytes long.
Data: <8¼ÕÏ > 38 BC D5 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019DCFD727E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000019DCFD77A40, 16 bytes long.
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{272} normal block at 0x0000019DCFD5BC10, 320 bytes long.
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{271} normal block at 0x0000019DCFD77D10, 16 bytes long.
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{270} normal block at 0x0000019DCFD77CC0, 16 bytes long.
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{269} normal block at 0x0000019DCFD71EE0, 32 bytes long.
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{268} normal block at 0x0000019DCFD774A0, 16 bytes long.
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{267} normal block at 0x0000019DCFD72360, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000019DCFD77450, 16 bytes long.
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{265} normal block at 0x0000019DCFD78170, 16 bytes long.
Data: < ‹×Ï > 00 8B D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019DCFD77310, 16 bytes long.
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{262} normal block at 0x0000019DCFD78120, 16 bytes long.
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{261} normal block at 0x0000019DCFD77360, 16 bytes long.
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{259} normal block at 0x0000019DCFD77DB0, 16 bytes long.
Data: < †×Ï > 20 86 D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019DCFD78620, 40 bytes long.
Data: <°}×Ï PÔ Ñ > B0 7D D7 CF 9D 01 00 00 50 D4 A0 D1 9D 01 00 00
{257} normal block at 0x0000019DCFD77C20, 16 bytes long.
Data: <@Š×Ï > 40 8A D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019DCFD77590, 16 bytes long.
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{255} normal block at 0x0000019DCFD72720, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000019DCFD780D0, 16 bytes long.
Data: <ð‰×Ï > F0 89 D7 CF 9D 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000019DCFD789F0, 992 bytes long.
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{89} normal block at 0x0000019DCFD721E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000019DCFD6FD80, 16 bytes long.
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{87} normal block at 0x0000019DCFD5BBA0, 40 bytes long.
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{66} normal block at 0x0000019DCFD6FC40, 16 bytes long.
Data: < ê=E÷ > 80 EA 3D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019DCFD6F4C0, 16 bytes long.
Data: <@é=E÷ > 40 E9 3D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019DCFD6FBA0, 16 bytes long.
Data: <øW:E÷ > F8 57 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019DCFD70280, 16 bytes long.
Data: <ØW:E÷ > D8 57 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019DCFD6FF10, 16 bytes long.
Data: <P :E÷ > 50 04 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019DCFD6F600, 16 bytes long.
Data: <0 :E÷ > 30 04 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019DCFD6F740, 16 bytes long.
Data: <à :E÷ > E0 02 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019DCFD6FE20, 16 bytes long.
Data: < :E÷ > 10 04 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019DCFD6F880, 16 bytes long.
Data: <p :E÷ > 70 04 3A 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019DCFD6F970, 16 bytes long.
Data: < À8E÷ > 18 C0 38 45 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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