Task 38616206
| Name | HIF2A_2_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND1672_0 |
| Workunit | 31568178 |
| Created | 17 Apr 2026, 18:55:18 UTC |
| Sent | 17 Apr 2026, 18:55:22 UTC |
| Report deadline | 22 Apr 2026, 18:55:22 UTC |
| Received | 18 Apr 2026, 10:49:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 625820 |
| Run time | 1 hours 21 min 37 sec |
| CPU time | 1 hours 11 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,332.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 437.27 MB |
| Peak swap size | 12.48 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:26:39 (20372): wrapper (7.9.26016): starting
04:26:39 (20372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
04:26:40 (20372): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:26:40 (20372): 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
05:47:57 (20372): C:/Windows/system32/cmd.exe exited; CPU time 4286.640625
05:47:57 (20372): app exit status: 0x16
05:47:57 (20372): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 64633756 bytes.
Dumping objects ->
{3835257} normal block at 0x000002A08CDD0A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000002A08CDD0FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000002A08CDD15D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x000002A08CDD12C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000002A08CDD16B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x000002A08CE9B0A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000002A08CF41820, 85 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) : {3835168} normal block at 0x000002A08B1E7240, 8 bytes long.
Data: < ‹  > 00 00 17 8B A0 02 00 00
{3834550} normal block at 0x000002A08CF41B40, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000002A08B1E76A0, 8 bytes long.
Data: < WûŒ  > 00 57 FB 8C A0 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002A08B1F0B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A08B1DCA30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000002A08B1F1DA0, 16 bytes long.
Data: <h1 ‹  > 68 31 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A08B1F2390, 16 bytes long.
Data: <@1 ‹  > 40 31 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A08B1EDE30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000002A08B1F1F30, 16 bytes long.
Data: < 1 ‹  > 18 31 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A08B1F1D00, 16 bytes long.
Data: <ð0 ‹  > F0 30 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A08B1F1CB0, 16 bytes long.
Data: <È0 ‹  > C8 30 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A08B1F2020, 16 bytes long.
Data: < 0 ‹  > A0 30 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A08B1EBC00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000002A08B1F1A80, 16 bytes long.
Data: < \ ‹  > 08 5C 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A08B1ED650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000002A08B1F29D0, 16 bytes long.
Data: <à[ ‹  > E0 5B 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A08B1F22F0, 16 bytes long.
Data: <¸[ ‹  > B8 5B 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A08B1F2930, 16 bytes long.
Data: < [ ‹  > 90 5B 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A08B1F2840, 16 bytes long.
Data: <h[ ‹  > 68 5B 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A08B1F27F0, 16 bytes long.
Data: <@[ ‹  > 40 5B 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A08B1F2700, 16 bytes long.
Data: < [ ‹  > 18 5B 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A08B1ED890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000002A08B1F2660, 16 bytes long.
Data: <ðZ ‹  > F0 5A 1D 8B A0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A08B1D5AF0, 320 bytes long.
Data: <`& ‹  Ø ‹  > 60 26 1F 8B A0 02 00 00 90 D8 1E 8B A0 02 00 00
{270} normal block at 0x000002A08B1F2520, 16 bytes long.
Data: < 0 ‹  > 80 30 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A08B1F27A0, 16 bytes long.
Data: <X0 ‹  > 58 30 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A08B1EDEF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000002A08B1F1B70, 16 bytes long.
Data: <00 ‹  > 30 30 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A08B1ED4D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000002A08B1F1FD0, 16 bytes long.
Data: <x/ ‹  > 78 2F 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A08B1F2250, 16 bytes long.
Data: <P/ ‹  > 50 2F 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A08B1F1B20, 16 bytes long.
Data: <(/ ‹  > 28 2F 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A08B1F22A0, 16 bytes long.
Data: < / ‹  > 00 2F 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A08B1F1F80, 16 bytes long.
Data: <Ø. ‹  > D8 2E 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A08B1F1C60, 16 bytes long.
Data: <°. ‹  > B0 2E 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A08B1F1EE0, 16 bytes long.
Data: < Â ‹  > 20 C2 1E 8B A0 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A08B1EC220, 40 bytes long.
Data: <à ‹   °éŒ  > E0 1E 1F 8B A0 02 00 00 A0 B0 E9 8C A0 02 00 00
{256} normal block at 0x000002A08B1F2200, 16 bytes long.
Data: < . ‹  > 90 2E 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002A08B1F2610, 16 bytes long.
Data: <h. ‹  > 68 2E 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002A08B1ED590, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000002A08B1F26B0, 16 bytes long.
Data: <@. ‹  > 40 2E 1F 8B A0 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002A08B1F2E40, 992 bytes long.
Data: <°& ‹  Õ ‹  > B0 26 1F 8B A0 02 00 00 90 D5 1E 8B A0 02 00 00
{88} normal block at 0x000002A08B1EDD10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000002A08B1E6DE0, 16 bytes long.
Data: <p¼ ‹  > 70 BC 1E 8B A0 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002A08B1EBC70, 40 bytes long.
Data: <àm ‹  Ý ‹  > E0 6D 1E 8B A0 02 00 00 10 DD 1E 8B A0 02 00 00
{65} normal block at 0x000002A08B1E7650, 16 bytes long.
Data: < 꿤÷ > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A08B1E7560, 16 bytes long.
Data: <@鿤÷ > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A08B1E71F0, 16 bytes long.
Data: <øW¼¤÷ > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A08B1E7830, 16 bytes long.
Data: <ØW¼¤÷ > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A08B1E7C40, 16 bytes long.
Data: <P ¼¤÷ > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A08B1E72E0, 16 bytes long.
Data: <0 ¼¤÷ > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A08B1E7B00, 16 bytes long.
Data: <à ¼¤÷ > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002A08B1E75B0, 16 bytes long.
Data: < ¼¤÷ > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002A08B1E7290, 16 bytes long.
Data: <p ¼¤÷ > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002A08B1E7740, 16 bytes long.
Data: < Àº¤÷ > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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