Task 38642082
| Name | tnks2_A18_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1731_5 |
| Workunit | 31585290 |
| Created | 4 May 2026, 16:11:01 UTC |
| Sent | 4 May 2026, 16:11:12 UTC |
| Report deadline | 9 May 2026, 16:11:12 UTC |
| Received | 5 May 2026, 1:44:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650754 |
| Run time | 1 min 32 sec |
| CPU time | 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 472.48 MB |
| Peak swap size | 9.54 GB |
| Peak disk usage | 1.42 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>
02:42:22 (8340): wrapper (7.9.26016): starting
02:42:22 (8340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
02:42:23 (8340): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:42:23 (8340): 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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\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
02:43:06 (8340): C:/Windows/system32/cmd.exe exited; CPU time 32.953125
02:43:06 (8340): app exit status: 0x16
02:43:06 (8340): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 521651 bytes.
Dumping objects ->
{3835229} normal block at 0x000001F135317870, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835218} normal block at 0x000001F136FB6150, 32 bytes long.
Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835207} normal block at 0x000001F136FB5790, 32 bytes long.
Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61
{3835196} normal block at 0x000001F136FB6B10, 32 bytes long.
Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835185} normal block at 0x000001F136FB5D30, 32 bytes long.
Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64
{3835154} normal block at 0x000001F135317B10, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835143} normal block at 0x000001F136EA04D0, 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) : {3835140} normal block at 0x000001F1352E6A40, 8 bytes long.
Data: < )5ñ > 00 00 29 35 F1 01 00 00
{3834543} normal block at 0x000001F136EA02F0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001F1352E7170, 8 bytes long.
Data: <p:/5ñ > 70 3A 2F 35 F1 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F1352F2F40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F1352D5BC0, 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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{287} normal block at 0x000001F1352EDC50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001F1352F47A0, 16 bytes long.
Data: <hR/5ñ > 68 52 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F1352F4480, 16 bytes long.
Data: <@R/5ñ > 40 52 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
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{283} normal block at 0x000001F1352F4430, 16 bytes long.
Data: <ðQ/5ñ > F0 51 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F1352EE740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001F1352F47F0, 16 bytes long.
Data: <X[-5ñ > 58 5B 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F1352ED530, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001F1352F4B10, 16 bytes long.
Data: <0[-5ñ > 30 5B 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F1352F4840, 16 bytes long.
Data: < [-5ñ > 08 5B 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F1352F4750, 16 bytes long.
Data: <àZ-5ñ > E0 5A 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1352F4200, 16 bytes long.
Data: <¸Z-5ñ > B8 5A 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F1352F4CA0, 16 bytes long.
Data: < Z-5ñ > 90 5A 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F1352F44D0, 16 bytes long.
Data: <hZ-5ñ > 68 5A 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F1352EDF50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001F1352F3FD0, 16 bytes long.
Data: <@Z-5ñ > 40 5A 2D 35 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1352D5A40, 320 bytes long.
Data: <Ð?/5ñ Pß.5ñ > D0 3F 2F 35 F1 01 00 00 50 DF 2E 35 F1 01 00 00
{269} normal block at 0x000001F1352F4110, 16 bytes long.
Data: <ÐQ/5ñ > D0 51 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F1352F4020, 16 bytes long.
Data: <¨Q/5ñ > A8 51 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F1352EDE30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001F1352F4070, 16 bytes long.
Data: < Q/5ñ > 80 51 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F1352EE1F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001F1352F4E80, 16 bytes long.
Data: <ÈP/5ñ > C8 50 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F1352F41B0, 16 bytes long.
Data: < P/5ñ > A0 50 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F1352F4660, 16 bytes long.
Data: <xP/5ñ > 78 50 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F1352F42A0, 16 bytes long.
Data: <PP/5ñ > 50 50 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F1352F42F0, 16 bytes long.
Data: <(P/5ñ > 28 50 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F1352F4A20, 16 bytes long.
Data: < P/5ñ > 00 50 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F1352F4700, 16 bytes long.
Data: <Ðæ.5ñ > D0 E6 2E 35 F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F1352EE6D0, 40 bytes long.
Data: < G/5ñ {15ñ > 00 47 2F 35 F1 01 00 00 10 7B 31 35 F1 01 00 00
{255} normal block at 0x000001F1352F4160, 16 bytes long.
Data: <àO/5ñ > E0 4F 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F1352F4AC0, 16 bytes long.
Data: <¸O/5ñ > B8 4F 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F1352EDE90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001F1352F4C00, 16 bytes long.
Data: < O/5ñ > 90 4F 2F 35 F1 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F1352F4F90, 992 bytes long.
Data: < L/5ñ Þ.5ñ > 00 4C 2F 35 F1 01 00 00 90 DE 2E 35 F1 01 00 00
{87} normal block at 0x000001F1352EE190, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001F1352E65E0, 16 bytes long.
Data: <Pê.5ñ > 50 EA 2E 35 F1 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F1352EEA50, 40 bytes long.
Data: <àe.5ñ á.5ñ > E0 65 2E 35 F1 01 00 00 90 E1 2E 35 F1 01 00 00
{64} normal block at 0x000001F1352E7030, 16 bytes long.
Data: < ênì÷ > 80 EA 6E EC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F1352E7080, 16 bytes long.
Data: <@énì÷ > 40 E9 6E EC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F1352E6C20, 16 bytes long.
Data: <øWkì÷ > F8 57 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F1352E6770, 16 bytes long.
Data: <ØWkì÷ > D8 57 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F1352E6540, 16 bytes long.
Data: <P kì÷ > 50 04 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F1352E69F0, 16 bytes long.
Data: <0 kì÷ > 30 04 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F1352E64A0, 16 bytes long.
Data: <à kì÷ > E0 02 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F1352E69A0, 16 bytes long.
Data: < kì÷ > 10 04 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F1352E6810, 16 bytes long.
Data: <p kì÷ > 70 04 6B EC F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F1352E64F0, 16 bytes long.
Data: < Àiì÷ > 18 C0 69 EC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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