Task 38698177

Name test_725-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9611_0
Workunit 31638709
Created 2 Nov 2026, 5:12:56 UTC
Sent 2 Nov 2026, 5:13:03 UTC
Report deadline 7 Nov 2026, 5:13:03 UTC
Received 2 Nov 2026, 6:25:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592940
Run time 53 min 24 sec
CPU time 50 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.60 MB
Peak swap size 5.33 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:16:51 (15408): wrapper (7.9.26016): starting
06:16:51 (15408): 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
06:16:52 (15408): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:16:52 (15408): 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\2\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\2\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) : {3835188} normal block at 0x0000018BF9F28A70, 8 bytes long.
 Data: <        > 00 00 EC F9 8B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000018BFBB717D0, 1080 bytes long.
 Data: <                > E4 09 00 00 CD CD CD CD 04 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018BF9F31E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:07:43 (18156): wrapper (7.9.26016): starting
07:07:43 (18156): 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 "C:\ProgramData\BOINC\slots\2\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
07:13:21 (18156): C:/Windows/system32/cmd.exe exited; CPU time 301.515625
07:13:21 (18156): 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: 4950638 bytes.
Dumping objects ->
{3849959} normal block at 0x0000024697154F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849948} normal block at 0x0000024697154750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849937} normal block at 0x0000024697154280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849926} normal block at 0x0000024697154360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849915} normal block at 0x000002469567DCE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849884} normal block at 0x00000246971CD110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x0000024695676CB0, 8 bytes long.
 Data: <  &#249;&#150;F   > 00 00 F9 96 46 02 00 00 
{3848638} normal block at 0x00000246956768F0, 8 bytes long.
 Data: <&#192;&#248;.&#151;F   > C0 F8 2E 97 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000246956814C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002469566AB70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024695682730, 16 bytes long.
 Data: <&#184;5h&#149;F           > B8 35 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024695682690, 16 bytes long.
 Data: < 5h&#149;F           > 90 35 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024695677540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024695682C30, 16 bytes long.
 Data: <h5h&#149;F           > 68 35 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000246956825F0, 16 bytes long.
 Data: <@5h&#149;F           > 40 35 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024695682BE0, 16 bytes long.
 Data: < 5h&#149;F           > 18 35 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024695682AF0, 16 bytes long.
 Data: <&#240;4h&#149;F           > F0 34 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002469567D8F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024695682E60, 16 bytes long.
 Data: <&#216;&#213;g&#149;F           > D8 D5 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024695677720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024695682960, 16 bytes long.
 Data: <&#176;&#213;g&#149;F           > B0 D5 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000246956828C0, 16 bytes long.
 Data: < &#213;g&#149;F           > 88 D5 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024695682B90, 16 bytes long.
 Data: <`&#213;g&#149;F           > 60 D5 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024695682A50, 16 bytes long.
 Data: <8&#213;g&#149;F           > 38 D5 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024695682500, 16 bytes long.
 Data: < &#213;g&#149;F           > 10 D5 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000246956823C0, 16 bytes long.
 Data: <&#232;&#212;g&#149;F           > E8 D4 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024695678260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024695683220, 16 bytes long.
 Data: <&#192;&#212;g&#149;F           > C0 D4 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002469567D4C0, 320 bytes long.
 Data: < 2h&#149;F   `&#130;g&#149;F   > 20 32 68 95 46 02 00 00 60 82 67 95 46 02 00 00 
{273} normal block at 0x0000024695682550, 16 bytes long.
 Data: <&#208;4h&#149;F           > D0 34 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000246956831D0, 16 bytes long.
 Data: <&#168;4h&#149;F           > A8 34 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024695677A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024695682FF0, 16 bytes long.
 Data: < 4h&#149;F           > 80 34 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024695677BA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000246956827D0, 16 bytes long.
 Data: <&#200;3h&#149;F           > C8 33 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024695682780, 16 bytes long.
 Data: <&#160;3h&#149;F           > A0 33 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024695682E10, 16 bytes long.
 Data: <x3h&#149;F           > 78 33 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024695682EB0, 16 bytes long.
 Data: <P3h&#149;F           > 50 33 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024695682460, 16 bytes long.
 Data: <(3h&#149;F           > 28 33 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024695682DC0, 16 bytes long.
 Data: < 3h&#149;F           > 00 33 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000246956829B0, 16 bytes long.
 Data: < &#216;g&#149;F           > 80 D8 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002469567D880, 40 bytes long.
 Data: <&#176;)h&#149;F    &#209; &#151;F   > B0 29 68 95 46 02 00 00 10 D1 1C 97 46 02 00 00 
{259} normal block at 0x0000024695682F00, 16 bytes long.
 Data: <&#224;2h&#149;F           > E0 32 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000246956824B0, 16 bytes long.
 Data: <&#184;2h&#149;F           > B8 32 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024695677AE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024695683180, 16 bytes long.
 Data: < 2h&#149;F           > 90 32 68 95 46 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024695683290, 992 bytes long.
 Data: < 1h&#149;F   &#224;zg&#149;F   > 80 31 68 95 46 02 00 00 E0 7A 67 95 46 02 00 00 
{91} normal block at 0x0000024695677F60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024695677070, 16 bytes long.
 Data: <&#176;&#218;g&#149;F           > B0 DA 67 95 46 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002469567DAB0, 40 bytes long.
 Data: <ppg&#149;F   ` g&#149;F   > 70 70 67 95 46 02 00 00 60 7F 67 95 46 02 00 00 
{68} normal block at 0x00000246956762B0, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000246956766C0, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024695676C60, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024695676990, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024695676C10, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024695676670, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000246956763A0, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024695676DA0, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024695676BC0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024695676E40, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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