Task 38597107
| Name | MCL1_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND6093_0 |
| Workunit | 31553024 |
| Created | 8 Apr 2026, 7:42:00 UTC |
| Sent | 8 Apr 2026, 7:53:36 UTC |
| Report deadline | 13 Apr 2026, 7:53:36 UTC |
| Received | 9 Apr 2026, 15:32:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631132 |
| Run time | 3 hours 28 min 12 sec |
| CPU time | 3 hours 27 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,074.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 441.30 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
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(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:54:37 (41480): wrapper (7.9.26016): starting
16:54:37 (41480): 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
16:54:38 (41480): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:54:38 (41480): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835426} normal block at 0x000001E4734ADDC0, 8 bytes long.
Data: < s > 00 00 87 73 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834048} normal block at 0x000001E47349D620, 1080 bytes long.
Data: < X d > 08 58 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E4734A0A70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:59:39 (6232): wrapper (7.9.26016): starting
23:59:39 (6232): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
00:31:04 (6232): C:/Windows/system32/cmd.exe exited; CPU time 1896.437500
00:31:04 (6232): app exit status: 0x16
00:31:04 (6232): 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: 28451130 bytes.
Dumping objects ->
{1770} normal block at 0x000001116CC946E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1759} normal block at 0x000001116CC94670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1748} normal block at 0x000001116CC94600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1737} normal block at 0x000001116CC94590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1726} normal block at 0x000001116CC947C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1695} normal block at 0x000001116CC7AFA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1684} normal block at 0x000001116CC97440, 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) : {1681} normal block at 0x000001116CC957E0, 8 bytes long.
Data: < l > 00 00 C1 6C 11 01 00 00
{979} normal block at 0x000001116CC7D6B0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001116CC95C90, 8 bytes long.
Data: < e l > 00 65 C9 6C 11 01 00 00
{295} normal block at 0x000001116CC7E630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001116CC95C40, 16 bytes long.
Data: < d l > 08 64 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001116CC954C0, 16 bytes long.
Data: < c l > E0 63 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001116CC911E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001116CC95E70, 16 bytes long.
Data: < c l > B8 63 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001116CC951A0, 16 bytes long.
Data: < c l > 90 63 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001116CC958D0, 16 bytes long.
Data: <hc l > 68 63 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001116CC95060, 16 bytes long.
Data: <@c l > 40 63 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001116CC94440, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001116CC95470, 16 bytes long.
Data: < l > B8 B3 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001116CC90F40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001116CC94FC0, 16 bytes long.
Data: < l > 90 B3 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001116CC94F70, 16 bytes long.
Data: <h l > 68 B3 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001116CC95420, 16 bytes long.
Data: <@ l > 40 B3 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001116CC95B00, 16 bytes long.
Data: < l > 18 B3 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001116CC95920, 16 bytes long.
Data: < l > F0 B2 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001116CC953D0, 16 bytes long.
Data: < l > C8 B2 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001116CC90CA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001116CC95380, 16 bytes long.
Data: < l > A0 B2 C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001116CC7B2A0, 320 bytes long.
Data: < S l l > 80 53 C9 6C 11 01 00 00 A0 0C C9 6C 11 01 00 00
{274} normal block at 0x000001116CC95010, 16 bytes long.
Data: < c l > 20 63 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001116CC95240, 16 bytes long.
Data: < b l > F8 62 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001116CC90400, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001116CC955B0, 16 bytes long.
Data: < b l > D0 62 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001116CC909A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001116CC95BF0, 16 bytes long.
Data: < b l > 18 62 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001116CC95BA0, 16 bytes long.
Data: < a l > F0 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001116CC95150, 16 bytes long.
Data: < a l > C8 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001116CC95740, 16 bytes long.
Data: < a l > A0 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001116CC952E0, 16 bytes long.
Data: <xa l > 78 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001116CC95EC0, 16 bytes long.
Data: <Pa l > 50 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001116CC95D30, 16 bytes long.
Data: < D l > B0 44 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001116CC944B0, 40 bytes long.
Data: <0] l l > 30 5D C9 6C 11 01 00 00 A0 AF C7 6C 11 01 00 00
{260} normal block at 0x000001116CC956F0, 16 bytes long.
Data: <0a l > 30 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001116CC95290, 16 bytes long.
Data: < a l > 08 61 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001116CC908E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001116CC95100, 16 bytes long.
Data: < ` l > E0 60 C9 6C 11 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001116CC960E0, 992 bytes long.
Data: < Q l l > 00 51 C9 6C 11 01 00 00 E0 08 C9 6C 11 01 00 00
{92} normal block at 0x000001116CC91120, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001116CC8CDE0, 16 bytes long.
Data: <0 l > 30 AF C7 6C 11 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001116CC7AF30, 40 bytes long.
Data: < l l > E0 CD C8 6C 11 01 00 00 20 11 C9 6C 11 01 00 00
{67} normal block at 0x000001116CC8D880, 16 bytes long.
Data: < z > 80 EA 7A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001116CC8D920, 16 bytes long.
Data: <@ z > 40 E9 7A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001116CC8D790, 16 bytes long.
Data: < Ww > F8 57 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001116CC8D380, 16 bytes long.
Data: < Ww > D8 57 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001116CC8CE30, 16 bytes long.
Data: <P w > 50 04 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001116CC8CCF0, 16 bytes long.
Data: <0 w > 30 04 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001116CC8D8D0, 16 bytes long.
Data: < w > E0 02 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001116CC8D290, 16 bytes long.
Data: < w > 10 04 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001116CC8D970, 16 bytes long.
Data: <p w > 70 04 77 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001116CC8D7E0, 16 bytes long.
Data: < u > 18 C0 75 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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