Task 38659692

Name test_484-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8134_0
Workunit 31603232
Created 24 Oct 2026, 13:33:57 UTC
Sent 24 Oct 2026, 13:39:55 UTC
Report deadline 29 Oct 2026, 13:39:55 UTC
Received 24 Oct 2026, 16:43:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 537299
Run time 28 min 35 sec
CPU time 28 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,967.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.22 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:51:27 (24748): wrapper (7.9.26016): starting
16:51:27 (24748): 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
16:51:28 (24748): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:51:28 (24748): 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:\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 'D:\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) : {3835102} normal block at 0x0000020A1BDF5D10, 8 bytes long.
 Data: <        > 00 00 D8 1B 0A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000020A1BE29480, 1080 bytes long.
 Data: < `      `       > D4 60 00 00 CD CD CD CD 60 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020A1BE01030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:20:21 (30312): wrapper (7.9.26016): starting
17:20:21 (30312): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1451} normal block at 0x000001F581382BF0, 8 bytes long.
 Data: <  4     > 00 00 34 81 F5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F5813818C0, 1080 bytes long.
 Data: < u      P       > C0 75 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
17:33:51 (1904): wrapper (7.9.26016): starting
17:33:51 (1904): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1451} normal block at 0x0000012EA02224C0, 8 bytes long.
 Data: <    .   > 00 00 C7 A1 2E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000012EA02218C0, 1080 bytes long.
 Data: <        H       > A0 1C 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:25:17 (15880): wrapper (7.9.26016): starting
18:25:17 (15880): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1451} normal block at 0x0000021C4BD84BA0, 8 bytes long.
 Data: <   K    > 00 00 D2 4B 1C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000021C4BD83280, 1080 bytes long.
 Data: <        L       > 94 1C 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
18:30:33 (6272): wrapper (7.9.26016): starting
18:30:33 (6272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
18:38:28 (6272): C:/Windows/system32/cmd.exe exited; CPU time 459.234375
18:38:28 (6272): called boinc_finish(0)
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: 8856352 bytes.
Dumping objects ->
{1539} normal block at 0x000002024384BE00, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000002024384C260, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1517} normal block at 0x000002024384C030, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1506} normal block at 0x000002024384BF50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1495} normal block at 0x000002024384BCB0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1464} normal block at 0x000002024383C910, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1451} normal block at 0x0000020243853BD0, 8 bytes long.
 Data: <  (E    > 00 00 28 45 02 02 00 00 
{302} normal block at 0x0000020243853A90, 8 bytes long.
 Data: < F C    > F0 46 85 43 02 02 00 00 
{293} normal block at 0x000002024384D1B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000202438535E0, 16 bytes long.
 Data: < E C            > F8 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020243853450, 16 bytes long.
 Data: < E C            > D0 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002024384D900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000020243853590, 16 bytes long.
 Data: < E C            > A8 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020243853400, 16 bytes long.
 Data: < E C            > 80 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020243853810, 16 bytes long.
 Data: <XE C            > 58 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202438533B0, 16 bytes long.
 Data: <0E C            > 30 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002024384C1F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000020243853540, 16 bytes long.
 Data: < 1 C            > A8 31 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002024384DF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000202438534F0, 16 bytes long.
 Data: < 1 C            > 80 31 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020243853360, 16 bytes long.
 Data: <X1 C            > 58 31 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020243853310, 16 bytes long.
 Data: <01 C            > 30 31 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020243854260, 16 bytes long.
 Data: < 1 C            > 08 31 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202438541C0, 16 bytes long.
 Data: < 0 C            > E0 30 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020243853770, 16 bytes long.
 Data: < 0 C            > B8 30 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002024384DD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000020243853FE0, 16 bytes long.
 Data: < 0 C            > 90 30 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020243853090, 320 bytes long.
 Data: < ? C       C    > E0 3F 85 43 02 02 00 00 20 DD 84 43 02 02 00 00 
{272} normal block at 0x0000020243853EF0, 16 bytes long.
 Data: < E C            > 10 45 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020243853EA0, 16 bytes long.
 Data: < D C            > E8 44 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002024384D420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000020243853860, 16 bytes long.
 Data: < D C            > C0 44 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002024384DAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000202438537C0, 16 bytes long.
 Data: < D C            > 08 44 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020243853900, 16 bytes long.
 Data: < C C            > E0 43 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020243853AE0, 16 bytes long.
 Data: < C C            > B8 43 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020243853E50, 16 bytes long.
 Data: < C C            > 90 43 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020243853F40, 16 bytes long.
 Data: <hC C            > 68 43 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020243853E00, 16 bytes long.
 Data: <@C C            > 40 43 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202438534A0, 16 bytes long.
 Data: <   C            > C0 BF 84 43 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002024384BFC0, 40 bytes long.
 Data: < 4 C       C    > A0 34 85 43 02 02 00 00 10 C9 83 43 02 02 00 00 
{258} normal block at 0x0000020243854170, 16 bytes long.
 Data: < C C            > 20 43 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020243854120, 16 bytes long.
 Data: < B C            > F8 42 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002024384DEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000020243853720, 16 bytes long.
 Data: < B C            > D0 42 85 43 02 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000202438542D0, 992 bytes long.
 Data: < 7 C       C    > 20 37 85 43 02 02 00 00 A0 DE 84 43 02 02 00 00 
{90} normal block at 0x000002024384DBA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000020243847740, 16 bytes long.
 Data: <p  C            > 70 BE 84 43 02 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002024384BE70, 40 bytes long.
 Data: <@w C       C    > 40 77 84 43 02 02 00 00 A0 DB 84 43 02 02 00 00 
{67} normal block at 0x00000202438478D0, 16 bytes long.
 Data: <   }            > 80 EA 98 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020243847CE0, 16 bytes long.
 Data: <@  }            > 40 E9 98 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020243847B50, 16 bytes long.
 Data: < W }            > F8 57 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020243847650, 16 bytes long.
 Data: < W }            > D8 57 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020243847420, 16 bytes long.
 Data: <P  }            > 50 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020243847AB0, 16 bytes long.
 Data: <0  }            > 30 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020243847600, 16 bytes long.
 Data: <   }            > E0 02 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020243847D30, 16 bytes long.
 Data: <   }            > 10 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020243847510, 16 bytes long.
 Data: <p  }            > 70 04 95 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020243847790, 16 bytes long.
 Data: <   }            > 18 C0 93 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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