Task 38639040
| Name | tnks2_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6678_7 |
| Workunit | 31585343 |
| Created | 30 Apr 2026, 13:52:43 UTC |
| Sent | 30 Apr 2026, 13:52:56 UTC |
| Report deadline | 5 May 2026, 13:52:56 UTC |
| Received | 30 Apr 2026, 23:56:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627850 |
| Run time | 2 min 17 sec |
| CPU time | 1 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,495.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.90 MB |
| Peak swap size | 15.56 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
02:51:57 (6116): wrapper (7.9.26016): starting
02:51:57 (6116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
02:51:59 (6116): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:51:59 (6116): 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\39\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\39\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\39\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\39\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\39\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\39\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
02:53:35 (6116): C:/Windows/system32/cmd.exe exited; CPU time 68.500000
02:53:35 (6116): app exit status: 0x16
02:53:35 (6116): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 1296397 bytes.
Dumping objects ->
{3835304} normal block at 0x0000019596040A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x0000019596040990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x0000019596040840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835271} normal block at 0x0000019596041640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x00000195960413A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835229} normal block at 0x00000195960EAE40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x0000019596085C30, 180 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) : {3835215} normal block at 0x00000195943463A0, 8 bytes long.
Data: < ו• > 00 00 D7 95 95 01 00 00
{3834569} normal block at 0x00000195960863B0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000019594347110, 8 bytes long.
Data: <Ð| –• > D0 7C 18 96 95 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019594350E20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001959434C150, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000019594351F50, 16 bytes long.
Data: <X45”• > 58 34 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000195943524A0, 16 bytes long.
Data: <045”• > 30 34 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001959434DA70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000019594352360, 16 bytes long.
Data: < 45”• > 08 34 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019594352B30, 16 bytes long.
Data: <à35”• > E0 33 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019594352450, 16 bytes long.
Data: <¸35”• > B8 33 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000195943529F0, 16 bytes long.
Data: <35”• > 90 33 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001959434B2B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000019594352040, 16 bytes long.
Data: < º3”• > 18 BA 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001959434D350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000019594352180, 16 bytes long.
Data: <ð 3”• > F0 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019594352130, 16 bytes long.
Data: <È 3”• > C8 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019594351EB0, 16 bytes long.
Data: <  3”• > A0 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019594352900, 16 bytes long.
Data: <x 3”• > 78 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019594351E10, 16 bytes long.
Data: <P 3”• > 50 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019594352B80, 16 bytes long.
Data: <( 3”• > 28 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001959434D470, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000019594352C70, 16 bytes long.
Data: < 3”• > 00 B9 33 94 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001959433B900, 320 bytes long.
Data: <p,5”• pÔ4”• > 70 2C 35 94 95 01 00 00 70 D4 34 94 95 01 00 00
{268} normal block at 0x00000195943525E0, 16 bytes long.
Data: <p35”• > 70 33 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019594352220, 16 bytes long.
Data: <H35”• > 48 33 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001959434DBF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000019594352810, 16 bytes long.
Data: < 35”• > 20 33 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001959434DF50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000019594352310, 16 bytes long.
Data: <h25”• > 68 32 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000195943529A0, 16 bytes long.
Data: <@25”• > 40 32 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000195943521D0, 16 bytes long.
Data: < 25”• > 18 32 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019594352AE0, 16 bytes long.
Data: <ð15”• > F0 31 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000195943526D0, 16 bytes long.
Data: <È15”• > C8 31 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000195943523B0, 16 bytes long.
Data: < 15”• > A0 31 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019594352CC0, 16 bytes long.
Data: <б4”• > D0 B1 34 94 95 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001959434B1D0, 40 bytes long.
Data: <À,5”• @® –• > C0 2C 35 94 95 01 00 00 40 AE 0E 96 95 01 00 00
{254} normal block at 0x00000195943528B0, 16 bytes long.
Data: <€15”• > 80 31 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000019594352A90, 16 bytes long.
Data: <X15”• > 58 31 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001959434DB30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000019594351E60, 16 bytes long.
Data: <015”• > 30 31 35 94 95 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000019594353130, 992 bytes long.
Data: <` 5”• 0Û4”• > 60 1E 35 94 95 01 00 00 30 DB 34 94 95 01 00 00
{86} normal block at 0x000001959434D8F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000195943470C0, 16 bytes long.
Data: <`±4”• > 60 B1 34 94 95 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001959434B160, 40 bytes long.
Data: <Àp4”• ðØ4”• > C0 70 34 94 95 01 00 00 F0 D8 34 94 95 01 00 00
{63} normal block at 0x0000019594346670, 16 bytes long.
Data: <€êNž÷ > 80 EA 4E 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019594346BC0, 16 bytes long.
Data: <@éNž÷ > 40 E9 4E 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019594346990, 16 bytes long.
Data: <øWKž÷ > F8 57 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019594346350, 16 bytes long.
Data: <ØWKž÷ > D8 57 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019594346490, 16 bytes long.
Data: <P Kž÷ > 50 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019594346F30, 16 bytes long.
Data: <0 Kž÷ > 30 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019594346E40, 16 bytes long.
Data: <à Kž÷ > E0 02 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019594346DF0, 16 bytes long.
Data: < Kž÷ > 10 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000195943463F0, 16 bytes long.
Data: <p Kž÷ > 70 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000019594346EE0, 16 bytes long.
Data: < ÀIž÷ > 18 C0 49 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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