Task 38602958
| Name | PTP1B_A23_A17_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND7597_0 |
| Workunit | 31557288 |
| Created | 10 Apr 2026, 9:49:40 UTC |
| Sent | 10 Apr 2026, 9:49:46 UTC |
| Report deadline | 15 Apr 2026, 9:49:46 UTC |
| Received | 10 Apr 2026, 11:36:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648252 |
| Run time | 1 hours 15 min 53 sec |
| CPU time | 1 hours 13 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,458.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 568.88 MB |
| Peak swap size | 3.56 GB |
| Peak disk usage | 2.96 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>
06:18:25 (35040): wrapper (7.9.26016): starting
06:18:25 (35040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A17_0.pdb
QB_A23_A17_0.xml
QB_A23_A17.inpcrd
QB_A23_A17_input.yaml
QB_A23_A17.pdb
QB_A23_A17.prmtop
QB_A23_A17_sys.xml
run.bat
run.sh
06:18:26 (35040): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:18:26 (35040): 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
07:34:13 (35040): C:/Windows/system32/cmd.exe exited; CPU time 4386.671875
07:34:13 (35040): app exit status: 0x16
07:34:13 (35040): 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: 91643296 bytes.
Dumping objects ->
{3835278} normal block at 0x000001F390B05600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001F390B05590, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000001F390B054B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835245} normal block at 0x000001F390B052F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001F390B05280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835203} normal block at 0x000001F392619530, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001F39262D890, 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) : {3835189} normal block at 0x000001F390AFD7A0, 8 bytes long.
Data: < û ó > 00 00 FB 90 F3 01 00 00
{3834557} normal block at 0x000001F39262D610, 85 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 0x000001F390AFE290, 8 bytes long.
Data: < æ½ ó > 00 E6 BD 90 F3 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F390AF1890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F390AF1DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001F390B063C0, 16 bytes long.
Data: < q° ó > 08 71 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F390B06D20, 16 bytes long.
Data: <àp° ó > E0 70 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F390B00590, 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 0x000001F390B06BE0, 16 bytes long.
Data: <¸p° ó > B8 70 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F390B069B0, 16 bytes long.
Data: < p° ó > 90 70 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F390B06190, 16 bytes long.
Data: <hp° ó > 68 70 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F390B06280, 16 bytes long.
Data: <@p° ó > 40 70 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F390B058A0, 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 0x000001F390B05F10, 16 bytes long.
Data: <8÷® ó > 38 F7 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F390AFFBD0, 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 0x000001F390B06CD0, 16 bytes long.
Data: < ÷® ó > 10 F7 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F390B06370, 16 bytes long.
Data: <èö® ó > E8 F6 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F390B061E0, 16 bytes long.
Data: <Àö® ó > C0 F6 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F390B06A50, 16 bytes long.
Data: < ö® ó > 98 F6 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F390B06960, 16 bytes long.
Data: <pö® ó > 70 F6 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F390B067D0, 16 bytes long.
Data: <Hö® ó > 48 F6 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F390AFFB70, 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 0x000001F390B060A0, 16 bytes long.
Data: < ö® ó > 20 F6 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F390AEF620, 320 bytes long.
Data: < `° ó pû¯ ó > A0 60 B0 90 F3 01 00 00 70 FB AF 90 F3 01 00 00
{269} normal block at 0x000001F390B06140, 16 bytes long.
Data: < p° ó > 20 70 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F390B06AF0, 16 bytes long.
Data: <øo° ó > F8 6F B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F390B00530, 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 0x000001F390B06C80, 16 bytes long.
Data: <Ðo° ó > D0 6F B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F390B001D0, 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 0x000001F390B06910, 16 bytes long.
Data: < o° ó > 18 6F B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F390B06A00, 16 bytes long.
Data: <ðn° ó > F0 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F390B068C0, 16 bytes long.
Data: <Èn° ó > C8 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F390B06B40, 16 bytes long.
Data: < n° ó > A0 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F390B06230, 16 bytes long.
Data: <xn° ó > 78 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F390B06B90, 16 bytes long.
Data: <Pn° ó > 50 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F390B06C30, 16 bytes long.
Data: <ÀW° ó > C0 57 B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F390B057C0, 40 bytes long.
Data: <0l° ó 0•a’ó > 30 6C B0 90 F3 01 00 00 30 95 61 92 F3 01 00 00
{255} normal block at 0x000001F390B06870, 16 bytes long.
Data: <0n° ó > 30 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F390B06640, 16 bytes long.
Data: < n° ó > 08 6E B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F390B002F0, 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 0x000001F390B06000, 16 bytes long.
Data: <àm° ó > E0 6D B0 90 F3 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F390B06DE0, 992 bytes long.
Data: < `° ó ð ° ó > 00 60 B0 90 F3 01 00 00 F0 02 B0 90 F3 01 00 00
{87} normal block at 0x000001F390B00050, 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 0x000001F390AFD9D0, 16 bytes long.
Data: <@×® ó > 40 D7 AE 90 F3 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F390AED740, 40 bytes long.
Data: <ÐÙ¯ ó P ° ó > D0 D9 AF 90 F3 01 00 00 50 00 B0 90 F3 01 00 00
{64} normal block at 0x000001F390AFE560, 16 bytes long.
Data: < ê ÷ > 80 EA 20 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F390AFDB10, 16 bytes long.
Data: <@é ÷ > 40 E9 20 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F390AFDFC0, 16 bytes long.
Data: <øW ÷ > F8 57 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F390AFDA70, 16 bytes long.
Data: <ØW ÷ > D8 57 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F390AFDDE0, 16 bytes long.
Data: <P ÷ > 50 04 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F390AFDBB0, 16 bytes long.
Data: <0 ÷ > 30 04 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F390AFD7F0, 16 bytes long.
Data: <à ÷ > E0 02 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F390AFD840, 16 bytes long.
Data: < ÷ > 10 04 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F390AFD930, 16 bytes long.
Data: <p ÷ > 70 04 1D 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F390AFE420, 16 bytes long.
Data: < À ÷ > 18 C0 1B 02 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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