Task 38666775

Name test_215-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4490_3
Workunit 31607764
Created 25 Oct 2026, 4:43:32 UTC
Sent 25 Oct 2026, 5:08:33 UTC
Report deadline 30 Oct 2026, 5:08:33 UTC
Received 25 Oct 2026, 16:23:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 2 hours 16 min 42 sec
CPU time 2 hours 16 min 42 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.98 MB
Peak swap size 10.18 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:28:57 (28968): wrapper (7.9.26016): starting
22:28:58 (28968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
22:28:59 (28968): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:28:59 (28968): 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\23\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\23\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:44:33 (28968): C:/Windows/system32/cmd.exe exited; CPU time 8202.765625
00:44:33 (28968): called boinc_finish(0)
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: 158212461 bytes.
Dumping objects ->
{3835586} normal block at 0x0000020DDA4CD9E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x0000020DDA4CE070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x0000020DD82E4460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835553} normal block at 0x0000020DD82E44D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000020DD82E43F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835511} normal block at 0x0000020DDA516A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x0000020DDA52D8C0, 100 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) : {3835497} normal block at 0x0000020DD82DEF50, 8 bytes long.
 Data: <   &#216;    > 00 00 82 D8 0D 02 00 00 
{3834771} normal block at 0x0000020DDA52DE60, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834061} normal block at 0x0000020DD82DEB90, 8 bytes long.
 Data: <0&#220;;&#216;    > 30 DC 3B D8 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020DD82E09A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020DD82D55A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020DD82E5C10, 16 bytes long.
 Data: <8O.&#216;            > 38 4F 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DD82E5CB0, 16 bytes long.
 Data: < O.&#216;            > 10 4F 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020DD82DD210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020DD82E5210, 16 bytes long.
 Data: < N.&#216;            > E8 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DD82E5440, 16 bytes long.
 Data: <&#192;N.&#216;            > C0 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DD82E5080, 16 bytes long.
 Data: < N.&#216;            > 98 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DD82E5490, 16 bytes long.
 Data: <pN.&#216;            > 70 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DD82E4930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020DD82E5710, 16 bytes long.
 Data: <  -&#216;            > 98 86 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DD82DC7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020DD82E51C0, 16 bytes long.
 Data: <p -&#216;            > 70 86 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DD82E58F0, 16 bytes long.
 Data: <H -&#216;            > 48 86 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DD82E5DA0, 16 bytes long.
 Data: <  -&#216;            > 20 86 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DD82E5670, 16 bytes long.
 Data: <  -&#216;            > F8 85 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DD82E57B0, 16 bytes long.
 Data: <&#208; -&#216;            > D0 85 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DD82E5D50, 16 bytes long.
 Data: <&#168; -&#216;            > A8 85 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DD82DD0F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020DD82E5FD0, 16 bytes long.
 Data: <  -&#216;            > 80 85 2D D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DD82D8580, 320 bytes long.
 Data: <&#208;_.&#216;     &#208;-&#216;    > D0 5F 2E D8 0D 02 00 00 F0 D0 2D D8 0D 02 00 00 
{277} normal block at 0x0000020DD82E5800, 16 bytes long.
 Data: <PN.&#216;            > 50 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DD82E5530, 16 bytes long.
 Data: <(N.&#216;            > 28 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DD82DD150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020DD82E55D0, 16 bytes long.
 Data: < N.&#216;            > 00 4E 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DD82DC970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020DD82E5940, 16 bytes long.
 Data: <HM.&#216;            > 48 4D 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DD82E56C0, 16 bytes long.
 Data: < M.&#216;            > 20 4D 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DD82E5850, 16 bytes long.
 Data: < L.&#216;            > F8 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DD82E5E90, 16 bytes long.
 Data: <&#208;L.&#216;            > D0 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DD82E53A0, 16 bytes long.
 Data: <&#168;L.&#216;            > A8 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DD82DE690, 16 bytes long.
 Data: < L.&#216;            > 80 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DD82DE5A0, 16 bytes long.
 Data: < I.&#216;            > A0 49 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DD82E49A0, 40 bytes long.
 Data: <  -&#216;    @jQ&#218;    > A0 E5 2D D8 0D 02 00 00 40 6A 51 DA 0D 02 00 00 
{263} normal block at 0x0000020DD82DEB40, 16 bytes long.
 Data: <`L.&#216;            > 60 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DD82DE550, 16 bytes long.
 Data: <8L.&#216;            > 38 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DD82DCBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020DD82DE3C0, 16 bytes long.
 Data: < L.&#216;            > 10 4C 2E D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DD82E4C10, 992 bytes long.
 Data: <&#192; -&#216;    &#176;&#203;-&#216;    > C0 E3 2D D8 0D 02 00 00 B0 CB 2D D8 0D 02 00 00 
{95} normal block at 0x0000020DD82DD030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020DD82DE8C0, 16 bytes long.
 Data: <  ,&#216;            > 80 E6 2C D8 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020DD82CE680, 40 bytes long.
 Data: <&#192; -&#216;    0&#208;-&#216;    > C0 E8 2D D8 0D 02 00 00 30 D0 2D D8 0D 02 00 00 
{70} normal block at 0x0000020DD82DECD0, 16 bytes long.
 Data: <  U9            > 80 EA 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020DD82DE410, 16 bytes long.
 Data: <@ U9            > 40 E9 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020DD82DF040, 16 bytes long.
 Data: < WR9            > F8 57 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020DD82DEFF0, 16 bytes long.
 Data: <&#216;WR9            > D8 57 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020DD82DF220, 16 bytes long.
 Data: <P R9            > 50 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020DD82DEE60, 16 bytes long.
 Data: <0 R9            > 30 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DD82DEE10, 16 bytes long.
 Data: <  R9            > E0 02 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DD82DE9B0, 16 bytes long.
 Data: <  R9            > 10 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020DD82DED70, 16 bytes long.
 Data: <p R9            > 70 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020DD82DE4B0, 16 bytes long.
 Data: < &#192;P9            > 18 C0 50 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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