Task 38644572

Name shp2_A07_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0486_5
Workunit 31589618
Created 8 May 2026, 22:50:25 UTC
Sent 8 May 2026, 22:50:28 UTC
Report deadline 13 May 2026, 22:50:28 UTC
Received 8 May 2026, 23:41:55 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 410651
Run time 31 min 24 sec
CPU time 27 min 41 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,933.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 895.80 MB
Peak swap size 3.23 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.9</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>
08:11:44 (15844): wrapper (7.9.26016): starting
08:11:44 (15844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
08:11:48 (15844): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:11:48 (15844): 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 'E:\ProgramData\BOINC\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 'E:\ProgramData\BOINC\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 "E:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\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
08:40:11 (15844): C:/Windows/system32/cmd.exe exited; CPU time 1661.328125
08:40:11 (15844): app exit status: 0x16
08:40:11 (15844): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 26590901 bytes.
Dumping objects ->
{3835302} normal block at 0x000002759A91A790, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000002759A91B130, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000002759A91ACD0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000002759A91AE90, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002759A91A8E0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000002759C7273B0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835214} normal block at 0x000002759A8E77F0, 8 bytes long.
 Data: <    u   > 00 00 84 9C 75 02 00 00 
{3834073} normal block at 0x000002759A8E7610, 8 bytes long.
 Data: <`Kx u   > 60 4B 78 9C 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002759A8F4EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002759A8DC810, 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 0x000002759A8F6490, 16 bytes long.
 Data: <Xq  u           > 58 71 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002759A8F63A0, 16 bytes long.
 Data: <0q  u           > 30 71 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002759A8ED1A0, 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 0x000002759A8F5EA0, 16 bytes long.
 Data: < q  u           > 08 71 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002759A8F5DB0, 16 bytes long.
 Data: < p  u           > E0 70 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002759A8F6B70, 16 bytes long.
 Data: <&#184;p  u           > B8 70 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002759A8F6B20, 16 bytes long.
 Data: < p  u           > 90 70 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002759A8EEDD0, 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 0x000002759A8F6AD0, 16 bytes long.
 Data: <&#216;   u           > D8 E8 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002759A8EC840, 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 0x000002759A8F6A30, 16 bytes long.
 Data: <&#176;   u           > B0 E8 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002759A8F66C0, 16 bytes long.
 Data: <    u           > 88 E8 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002759A8F6940, 16 bytes long.
 Data: <`   u           > 60 E8 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002759A8F6350, 16 bytes long.
 Data: <8   u           > 38 E8 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002759A8F6800, 16 bytes long.
 Data: <    u           > 10 E8 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002759A8F6300, 16 bytes long.
 Data: <    u           > E8 E7 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002759A8EC6C0, 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 0x000002759A8F6A80, 16 bytes long.
 Data: <&#192;   u           > C0 E7 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002759A8EE7C0, 320 bytes long.
 Data: < j  u   &#192;&#198;  u   > 80 6A 8F 9A 75 02 00 00 C0 C6 8E 9A 75 02 00 00 
{280} normal block at 0x000002759A8F68A0, 16 bytes long.
 Data: <pp  u           > 70 70 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002759A8F5CC0, 16 bytes long.
 Data: <Hp  u           > 48 70 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002759A8ECE40, 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 0x000002759A8F6530, 16 bytes long.
 Data: < p  u           > 20 70 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002759A8EC480, 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 0x000002759A8F5E50, 16 bytes long.
 Data: <ho  u           > 68 6F 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002759A8F61C0, 16 bytes long.
 Data: <@o  u           > 40 6F 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002759A8F5FE0, 16 bytes long.
 Data: < o  u           > 18 6F 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002759A8F5E00, 16 bytes long.
 Data: < n  u           > F0 6E 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002759A8F6620, 16 bytes long.
 Data: <&#200;n  u           > C8 6E 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002759A8F65D0, 16 bytes long.
 Data: < n  u           > A0 6E 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002759A8F6120, 16 bytes long.
 Data: <&#192;   u           > C0 F1 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002759A8EF1C0, 40 bytes long.
 Data: < a  u   &#176;sr u   > 20 61 8F 9A 75 02 00 00 B0 73 72 9C 75 02 00 00 
{266} normal block at 0x000002759A8F69E0, 16 bytes long.
 Data: < n  u           > 80 6E 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002759A8F62B0, 16 bytes long.
 Data: <Xn  u           > 58 6E 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002759A8ED0E0, 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 0x000002759A8F5D60, 16 bytes long.
 Data: <0n  u           > 30 6E 8F 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002759A8F6E30, 992 bytes long.
 Data: <`]  u    &#208;  u   > 60 5D 8F 9A 75 02 00 00 E0 D0 8E 9A 75 02 00 00 
{98} normal block at 0x000002759A8ED200, 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 0x000002759A8E84C0, 16 bytes long.
 Data: <    u           > 90 EF 8E 9A 75 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002759A8EEF90, 40 bytes long.
 Data: <&#192;   u    &#210;  u   > C0 84 8E 9A 75 02 00 00 00 D2 8E 9A 75 02 00 00 
{73} normal block at 0x000002759A8E7750, 16 bytes long.
 Data: <  %             > 80 EA 25 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002759A8E7700, 16 bytes long.
 Data: <@ %             > 40 E9 25 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002759A8E83D0, 16 bytes long.
 Data: < W"             > F8 57 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002759A8E8060, 16 bytes long.
 Data: <&#216;W"             > D8 57 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002759A8E82E0, 16 bytes long.
 Data: <P "             > 50 04 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002759A8E8470, 16 bytes long.
 Data: <0 "             > 30 04 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002759A8E7D90, 16 bytes long.
 Data: <  "             > E0 02 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002759A8E7D40, 16 bytes long.
 Data: <  "             > 10 04 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002759A8E8100, 16 bytes long.
 Data: <p "             > 70 04 22 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002759A8E7B60, 16 bytes long.
 Data: < &#192;              > 18 C0 20 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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