Task 38619485

Name p38_2_A16_A02_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND5838_0
Workunit 31570844
Created 18 Apr 2026, 22:31:17 UTC
Sent 18 Apr 2026, 22:31:21 UTC
Report deadline 23 Apr 2026, 22:31:21 UTC
Received 19 Apr 2026, 17:53:38 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609955
Run time 4 hours 15 min 53 sec
CPU time 4 hours 7 min 22 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.86 MB
Peak swap size 9.92 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:39:50 (15092): wrapper (7.9.26016): starting
22:39:50 (15092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
22:39:51 (15092): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:39:51 (15092): 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
02:51:42 (15092): C:/Windows/system32/cmd.exe exited; CPU time 14842.531250
02:51:42 (15092): app exit status: 0x16
02:51:42 (15092): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 233896257 bytes.
Dumping objects ->
{3835582} normal block at 0x000001D50E905DB0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000001D510AB1160, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000001D510AB0AA0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000001D510AB08C0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000001D510AB0980, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000001D50E905D40, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000001D50E96AED0, 140 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) : {3835493} normal block at 0x000001D50E8FDD60, 8 bytes long.
 Data: <    &#213;   > 00 00 F5 0E D5 01 00 00 
{3834771} normal block at 0x000001D50E96AAC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000001D50E8FE5D0, 8 bytes long.
 Data: <&#176;   &#213;   > B0 E0 8E 0E D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D50E8F1180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D50E8F2720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001D50E906880, 16 bytes long.
 Data: < v  &#213;           > 18 76 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D50E906830, 16 bytes long.
 Data: < u  &#213;           > F0 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D50E8FFD80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001D50E906970, 16 bytes long.
 Data: <&#200;u  &#213;           > C8 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D50E9064C0, 16 bytes long.
 Data: < u  &#213;           > A0 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D50E906470, 16 bytes long.
 Data: <xu  &#213;           > 78 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D50E906420, 16 bytes long.
 Data: <Pu  &#213;           > 50 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D50E9059C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001D50E906380, 16 bytes long.
 Data: <(   &#213;           > 28 1F 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D50E9000E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001D50E906E70, 16 bytes long.
 Data: <    &#213;           > 00 1F 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D50E9070A0, 16 bytes long.
 Data: <&#216;   &#213;           > D8 1E 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D50E907000, 16 bytes long.
 Data: <&#176;   &#213;           > B0 1E 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D50E906F60, 16 bytes long.
 Data: <    &#213;           > 88 1E 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D50E907050, 16 bytes long.
 Data: <`   &#213;           > 60 1E 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D50E906A60, 16 bytes long.
 Data: <8   &#213;           > 38 1E 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D50E900800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001D50E9063D0, 16 bytes long.
 Data: <    &#213;           > 10 1E 8F 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D50E8F1E10, 320 bytes long.
 Data: <&#208;c  &#213;       &#213;   > D0 63 90 0E D5 01 00 00 00 08 90 0E D5 01 00 00 
{280} normal block at 0x000001D50E906650, 16 bytes long.
 Data: <0u  &#213;           > 30 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D50E906E20, 16 bytes long.
 Data: < u  &#213;           > 08 75 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D50E900080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001D50E906330, 16 bytes long.
 Data: < t  &#213;           > E0 74 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D50E8FFFC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001D50E906600, 16 bytes long.
 Data: <(t  &#213;           > 28 74 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D50E907230, 16 bytes long.
 Data: < t  &#213;           > 00 74 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D50E9066A0, 16 bytes long.
 Data: <&#216;s  &#213;           > D8 73 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D50E906560, 16 bytes long.
 Data: <&#176;s  &#213;           > B0 73 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D50E9066F0, 16 bytes long.
 Data: < s  &#213;           > 88 73 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D50E906DD0, 16 bytes long.
 Data: <`s  &#213;           > 60 73 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D50E906D80, 16 bytes long.
 Data: <&#208;\  &#213;           > D0 5C 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D50E905CD0, 40 bytes long.
 Data: < m  &#213;   @]  &#213;   > 80 6D 90 0E D5 01 00 00 40 5D 90 0E D5 01 00 00 
{266} normal block at 0x000001D50E906510, 16 bytes long.
 Data: <@s  &#213;           > 40 73 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D50E9071E0, 16 bytes long.
 Data: < s  &#213;           > 18 73 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D50E900260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001D50E907280, 16 bytes long.
 Data: < r  &#213;           > F0 72 90 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D50E9072F0, 992 bytes long.
 Data: < r  &#213;   `   &#213;   > 80 72 90 0E D5 01 00 00 60 02 90 0E D5 01 00 00 
{98} normal block at 0x000001D50E9006E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001D50E8FE440, 16 bytes long.
 Data: < &#220;  &#213;           > 10 DC 8E 0E D5 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001D50E8EDC10, 40 bytes long.
 Data: <@   &#213;       &#213;   > 40 E4 8F 0E D5 01 00 00 E0 06 90 0E D5 01 00 00 
{73} normal block at 0x000001D50E8FDCC0, 16 bytes long.
 Data: <  &#171;             > 80 EA AB 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D50E8FDE50, 16 bytes long.
 Data: <@ &#171;             > 40 E9 AB 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D50E8FE530, 16 bytes long.
 Data: < W&#168;             > F8 57 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D50E8FDC20, 16 bytes long.
 Data: <&#216;W&#168;             > D8 57 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D50E8FE4E0, 16 bytes long.
 Data: <P &#168;             > 50 04 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D50E8FE670, 16 bytes long.
 Data: <0 &#168;             > 30 04 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D50E8FDC70, 16 bytes long.
 Data: <  &#168;             > E0 02 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D50E8FE940, 16 bytes long.
 Data: <  &#168;             > 10 04 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D50E8FDF90, 16 bytes long.
 Data: <p &#168;             > 70 04 A8 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D50E8FE9E0, 16 bytes long.
 Data: < &#192;&#166;             > 18 C0 A6 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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