Task 38616388
| Name | hif2a_2_A39_A21_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND8251_0 |
| Workunit | 31568298 |
| Created | 17 Apr 2026, 20:11:21 UTC |
| Sent | 17 Apr 2026, 20:12:07 UTC |
| Report deadline | 22 Apr 2026, 20:12:07 UTC |
| Received | 17 Apr 2026, 21:45:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 597152 |
| Run time | 1 hours 24 min 33 sec |
| CPU time | 1 hours 1 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,454.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 438.66 MB |
| Peak swap size | 4.94 GB |
| Peak disk usage | 2.88 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>
16:18:05 (25980): wrapper (7.9.26016): starting
16:18:05 (25980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
16:18:06 (25980): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:18:06 (25980): 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 'G:\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 'G:\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 "G:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\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 "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\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
17:40:54 (25980): C:/Windows/system32/cmd.exe exited; CPU time 3666.390625
17:40:54 (25980): app exit status: 0x16
17:40:54 (25980): 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: 74064775 bytes.
Dumping objects ->
{3835267} normal block at 0x000001AE2EC660E0, 48 bytes long.
Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000001AE2D0B2850, 48 bytes long.
Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x000001AE2D0B27E0, 48 bytes long.
Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835234} normal block at 0x000001AE2D0B2B60, 48 bytes long.
Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001AE2D0B2620, 48 bytes long.
Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61
{3835192} normal block at 0x000001AE2EBCD890, 64 bytes long.
Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001AE2EC2CB50, 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) : {3835178} normal block at 0x000001AE2D0AACC0, 8 bytes long.
Data: < -® > 00 00 08 2D AE 01 00 00
{3834557} normal block at 0x000001AE2EC2CEC0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001AE2D0AB300, 8 bytes long.
Data: <pà -® > 70 C3 09 2D AE 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001AE2D09FC80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AE2D09BF70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001AE2D0B3030, 16 bytes long.
Data: <XC -® > 58 43 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AE2D0B3530, 16 bytes long.
Data: <0C -® > 30 43 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AE2D0AD0E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001AE2D0B3350, 16 bytes long.
Data: < C -® > 08 43 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AE2D0B3080, 16 bytes long.
Data: <àB -® > E0 42 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE2D0B33A0, 16 bytes long.
Data: <¸B -® > B8 42 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AE2D0B3A30, 16 bytes long.
Data: < B -® > 90 42 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE2D0B29A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001AE2D0B2D60, 16 bytes long.
Data: <(ß -® > 28 DF 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AE2D0AD5C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001AE2D0B3440, 16 bytes long.
Data: < ß -® > 00 DF 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE2D0B2F40, 16 bytes long.
Data: <ØÞ -® > D8 DE 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AE2D0B3670, 16 bytes long.
Data: <°Þ -® > B0 DE 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AE2D0B3300, 16 bytes long.
Data: < Þ -® > 88 DE 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AE2D0B2E50, 16 bytes long.
Data: <`Þ -® > 60 DE 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AE2D0B3490, 16 bytes long.
Data: <8Þ -® > 38 DE 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AE2D0AD2C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001AE2D0B3BC0, 16 bytes long.
Data: < Þ -® > 10 DE 09 2D AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE2D09DE10, 320 bytes long.
Data: <À; -® ÀÒ -® > C0 3B 0B 2D AE 01 00 00 C0 D2 0A 2D AE 01 00 00
{273} normal block at 0x000001AE2D0B3990, 16 bytes long.
Data: <pB -® > 70 42 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AE2D0B2DB0, 16 bytes long.
Data: <HB -® > 48 42 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE2D0AD740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001AE2D0B3620, 16 bytes long.
Data: < B -® > 20 42 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AE2D0AD200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001AE2D0B3710, 16 bytes long.
Data: <hA -® > 68 41 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AE2D0B3260, 16 bytes long.
Data: <@A -® > 40 41 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AE2D0B3760, 16 bytes long.
Data: < A -® > 18 41 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE2D0B2C70, 16 bytes long.
Data: <ð@ -® > F0 40 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AE2D0B3940, 16 bytes long.
Data: <È@ -® > C8 40 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AE2D0B2F90, 16 bytes long.
Data: < @ -® > A0 40 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AE2D0B38A0, 16 bytes long.
Data: < * -® > 80 2A 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AE2D0B2A80, 40 bytes long.
Data: < 8 -® ؼ.® > A0 38 0B 2D AE 01 00 00 90 D8 BC 2E AE 01 00 00
{259} normal block at 0x000001AE2D0B2D10, 16 bytes long.
Data: < @ -® > 80 40 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001AE2D0B2E00, 16 bytes long.
Data: <X@ -® > 58 40 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AE2D0AD4A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001AE2D0B2CC0, 16 bytes long.
Data: <0@ -® > 30 40 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001AE2D0B4030, 992 bytes long.
Data: <À, -®  Ô -® > C0 2C 0B 2D AE 01 00 00 A0 D4 0A 2D AE 01 00 00
{91} normal block at 0x000001AE2D0AD3E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001AE2D0AB2B0, 16 bytes long.
Data: <0) -® > 30 29 0B 2D AE 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001AE2D0B2930, 40 bytes long.
Data: <°² -® àÓ -® > B0 B2 0A 2D AE 01 00 00 E0 D3 0A 2D AE 01 00 00
{68} normal block at 0x000001AE2D0AAD10, 16 bytes long.
Data: < êz«÷ > 80 EA 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AE2D0AB210, 16 bytes long.
Data: <@éz«÷ > 40 E9 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AE2D0AAFE0, 16 bytes long.
Data: <øWw«÷ > F8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AE2D0AB350, 16 bytes long.
Data: <ØWw«÷ > D8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AE2D0AB710, 16 bytes long.
Data: <P w«÷ > 50 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AE2D0AAC70, 16 bytes long.
Data: <0 w«÷ > 30 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AE2D0AB3F0, 16 bytes long.
Data: <à w«÷ > E0 02 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AE2D0AB5D0, 16 bytes long.
Data: < w«÷ > 10 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AE2D0AABD0, 16 bytes long.
Data: <p w«÷ > 70 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AE2D0AAAE0, 16 bytes long.
Data: < Àu«÷ > 18 C0 75 AB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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