Task 38614288
| Name | MCL1_A36_A22_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND5389_0 |
| Workunit | 31566659 |
| Created | 17 Apr 2026, 12:29:41 UTC |
| Sent | 17 Apr 2026, 12:29:44 UTC |
| Report deadline | 22 Apr 2026, 12:29:44 UTC |
| Received | 17 Apr 2026, 14:01:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596957 |
| Run time | 1 hours 19 min 33 sec |
| CPU time | 1 hours 19 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,957.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.38 MB |
| Peak swap size | 4.99 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
14:40:29 (11940): wrapper (7.9.26016): starting
14:40:29 (11940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
14:40:30 (11940): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:40:30 (11940): 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 'D:\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 'D:\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 "D:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
15:59:10 (11940): C:/Windows/system32/cmd.exe exited; CPU time 4773.515625
15:59:10 (11940): app exit status: 0x16
15:59:10 (11940): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 60628779 bytes.
Dumping objects ->
{3835330} normal block at 0x000001D5510DC880, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835319} normal block at 0x000001D55116F8B0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835308} normal block at 0x000001D551170B10, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835297} normal block at 0x000001D55116FF70, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835286} normal block at 0x000001D5511708D0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835255} normal block at 0x000001D54F514F70, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835244} normal block at 0x000001D54F50D440, 200 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) : {3835241} normal block at 0x000001D54F50AC40, 8 bytes long.
Data: < §OÕ > 00 00 A7 4F D5 01 00 00
{3834598} normal block at 0x000001D54F50CAB0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x000001D54F50AF60, 8 bytes long.
Data: <°ØOOÕ > B0 D8 4F 4F D5 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D54F501420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001D54F501D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001D54F516300, 16 bytes long.
Data: <ØgQOÕ > D8 67 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001D54F515DB0, 16 bytes long.
Data: <°gQOÕ > B0 67 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001D54F50F970, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001D54F515E00, 16 bytes long.
Data: < gQOÕ > 88 67 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D54F515D10, 16 bytes long.
Data: <`gQOÕ > 60 67 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D54F5157C0, 16 bytes long.
Data: <8gQOÕ > 38 67 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D54F515A90, 16 bytes long.
Data: < gQOÕ > 10 67 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D54F5149C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001D54F515BD0, 16 bytes long.
Data: < ôOOÕ > 08 F4 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D54F50FC70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001D54F515860, 16 bytes long.
Data: <àóOOÕ > E0 F3 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D54F5162B0, 16 bytes long.
Data: <¸óOOÕ > B8 F3 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D54F516260, 16 bytes long.
Data: < óOOÕ > 90 F3 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D54F515810, 16 bytes long.
Data: <hóOOÕ > 68 F3 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D54F515AE0, 16 bytes long.
Data: <@óOOÕ > 40 F3 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D54F515F90, 16 bytes long.
Data: < óOOÕ > 18 F3 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D54F50FF70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001D54F515B80, 16 bytes long.
Data: <ðòOOÕ > F0 F2 4F 4F D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D54F4FF2F0, 320 bytes long.
Data: < [QOÕ pÿPOÕ > 80 5B 51 4F D5 01 00 00 70 FF 50 4F D5 01 00 00
{281} normal block at 0x000001D54F516030, 16 bytes long.
Data: <ðfQOÕ > F0 66 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D54F515A40, 16 bytes long.
Data: <ÈfQOÕ > C8 66 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D54F50F9D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001D54F5159F0, 16 bytes long.
Data: < fQOÕ > A0 66 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D54F50F790, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001D54F515770, 16 bytes long.
Data: <èeQOÕ > E8 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D54F515C70, 16 bytes long.
Data: <ÀeQOÕ > C0 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D54F515590, 16 bytes long.
Data: < eQOÕ > 98 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D54F515CC0, 16 bytes long.
Data: <peQOÕ > 70 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D54F516080, 16 bytes long.
Data: <HeQOÕ > 48 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D54F5159A0, 16 bytes long.
Data: < eQOÕ > 20 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D54F516210, 16 bytes long.
Data: <`LQOÕ > 60 4C 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D54F514C60, 40 bytes long.
Data: < bQOÕ pOQOÕ > 10 62 51 4F D5 01 00 00 70 4F 51 4F D5 01 00 00
{267} normal block at 0x000001D54F515EA0, 16 bytes long.
Data: < eQOÕ > 00 65 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D54F5161C0, 16 bytes long.
Data: <ØdQOÕ > D8 64 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D54F50FAF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001D54F515720, 16 bytes long.
Data: <°dQOÕ > B0 64 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D54F5164B0, 992 bytes long.
Data: < WQOÕ ðúPOÕ > 20 57 51 4F D5 01 00 00 F0 FA 50 4F D5 01 00 00
{99} normal block at 0x000001D54F50F550, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001D54F50AE20, 16 bytes long.
Data: <àHQOÕ > E0 48 51 4F D5 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001D54F5148E0, 40 bytes long.
Data: < ®POÕ PõPOÕ > 20 AE 50 4F D5 01 00 00 50 F5 50 4F D5 01 00 00
{76} normal block at 0x000001D54F50ADD0, 16 bytes long.
Data: < ê1Õö > 80 EA 31 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001D54F50B0A0, 16 bytes long.
Data: <@é1Õö > 40 E9 31 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001D54F50B050, 16 bytes long.
Data: <øW.Õö > F8 57 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D54F50AD30, 16 bytes long.
Data: <ØW.Õö > D8 57 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D54F50AA60, 16 bytes long.
Data: <P .Õö > 50 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D54F50AB50, 16 bytes long.
Data: <0 .Õö > 30 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D54F50A880, 16 bytes long.
Data: <à .Õö > E0 02 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D54F50B4B0, 16 bytes long.
Data: < .Õö > 10 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D54F50AA10, 16 bytes long.
Data: <p .Õö > 70 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D54F50AFB0, 16 bytes long.
Data: < À,Õö > 18 C0 2C D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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