Task 38670224

Name test_683-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8660_1
Workunit 31608688
Created 25 Oct 2026, 16:50:12 UTC
Sent 25 Oct 2026, 16:50:20 UTC
Report deadline 30 Oct 2026, 16:50:20 UTC
Received 26 Oct 2026, 2:02:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549972
Run time 8 hours 51 min 27 sec
CPU time 8 hours 41 min 36 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 6,466.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.80 MB
Peak swap size 5.24 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:05:01 (8320): wrapper (7.9.26016): starting
10:05:01 (8320): 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
10:05:05 (8320): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:05:05 (8320): 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:\Test\BOINC\ProgramData\slots\5\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:\Test\BOINC\ProgramData\slots\5\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
18:54:06 (8320): C:/Windows/system32/cmd.exe exited; CPU time 31296.234375
18:54:06 (8320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
592 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: 357077737 bytes.
Dumping objects ->
{3835225} normal block at 0x000002A8969A3F40, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835214} normal block at 0x000002A894E40B30, 48 bytes long.
 Data: <HOME=C:\Test\BOI> 48 4F 4D 45 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835203} normal block at 0x000002A894E40BA0, 48 bytes long.
 Data: <TMP=C:\Test\BOIN> 54 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 4E 
{3835192} normal block at 0x000002A894E409E0, 48 bytes long.
 Data: <TEMP=C:\Test\BOI> 54 45 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835181} normal block at 0x000002A894E407B0, 48 bytes long.
 Data: <TMPDIR=C:\Test\B> 54 4D 50 44 49 52 3D 43 3A 5C 54 65 73 74 5C 42 
{3835150} normal block at 0x000002A8969A4DC0, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835139} normal block at 0x000002A896A322A0, 160 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) : {3835136} normal block at 0x000002A894E38220, 8 bytes long.
 Data: <  &#220;&#148;&#168;   > 00 00 DC 94 A8 02 00 00 
{3834541} normal block at 0x000002A896A31660, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002A894E378C0, 8 bytes long.
 Data: < &#192;&#155;&#150;&#168;   > 00 C0 9B 96 A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A894E41030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A894E2BAF0, 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 0x000002A894E42570, 16 bytes long.
 Data: <hG&#228;&#148;&#168;           > 68 47 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A894E42750, 16 bytes long.
 Data: <@G&#228;&#148;&#168;           > 40 47 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A894E3E070, 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 0x000002A894E424D0, 16 bytes long.
 Data: < G&#228;&#148;&#168;           > 18 47 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A894E422F0, 16 bytes long.
 Data: <&#240;F&#228;&#148;&#168;           > F0 46 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A894E42FC0, 16 bytes long.
 Data: <&#200;F&#228;&#148;&#168;           > C8 46 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A894E42200, 16 bytes long.
 Data: <&#160;F&#228;&#148;&#168;           > A0 46 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A894E40660, 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 0x000002A894E42E30, 16 bytes long.
 Data: <(&#204;&#226;&#148;&#168;           > 28 CC E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A894E3DB90, 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 0x000002A894E42480, 16 bytes long.
 Data: < &#204;&#226;&#148;&#168;           > 00 CC E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A894E42D40, 16 bytes long.
 Data: <&#216;&#203;&#226;&#148;&#168;           > D8 CB E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A894E42BB0, 16 bytes long.
 Data: <&#176;&#203;&#226;&#148;&#168;           > B0 CB E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A894E42840, 16 bytes long.
 Data: < &#203;&#226;&#148;&#168;           > 88 CB E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A894E42520, 16 bytes long.
 Data: <`&#203;&#226;&#148;&#168;           > 60 CB E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A894E42B60, 16 bytes long.
 Data: <8&#203;&#226;&#148;&#168;           > 38 CB E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A894E3DD10, 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 0x000002A894E420C0, 16 bytes long.
 Data: < &#203;&#226;&#148;&#168;           > 10 CB E2 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A894E2CB10, 320 bytes long.
 Data: <&#192; &#228;&#148;&#168;    &#221;&#227;&#148;&#168;   > C0 20 E4 94 A8 02 00 00 10 DD E3 94 A8 02 00 00 
{273} normal block at 0x000002A894E42250, 16 bytes long.
 Data: < F&#228;&#148;&#168;           > 80 46 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A894E42DE0, 16 bytes long.
 Data: <XF&#228;&#148;&#168;           > 58 46 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A894E3D9B0, 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 0x000002A894E42B10, 16 bytes long.
 Data: <0F&#228;&#148;&#168;           > 30 46 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A894E3E130, 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 0x000002A894E42AC0, 16 bytes long.
 Data: <xE&#228;&#148;&#168;           > 78 45 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A894E42A70, 16 bytes long.
 Data: <PE&#228;&#148;&#168;           > 50 45 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A894E422A0, 16 bytes long.
 Data: <(E&#228;&#148;&#168;           > 28 45 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A894E42070, 16 bytes long.
 Data: < E&#228;&#148;&#168;           > 00 45 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A894E426B0, 16 bytes long.
 Data: <&#216;D&#228;&#148;&#168;           > D8 44 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A894E42CF0, 16 bytes long.
 Data: <&#176;D&#228;&#148;&#168;           > B0 44 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A894E42160, 16 bytes long.
 Data: <&#192; &#228;&#148;&#168;           > C0 0A E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A894E40AC0, 40 bytes long.
 Data: <`!&#228;&#148;&#168;   &#192;M&#154;&#150;&#168;   > 60 21 E4 94 A8 02 00 00 C0 4D 9A 96 A8 02 00 00 
{259} normal block at 0x000002A894E42660, 16 bytes long.
 Data: < D&#228;&#148;&#168;           > 90 44 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A894E42390, 16 bytes long.
 Data: <hD&#228;&#148;&#168;           > 68 44 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A894E3DE30, 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 0x000002A894E42340, 16 bytes long.
 Data: <@D&#228;&#148;&#168;           > 40 44 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A894E44440, 992 bytes long.
 Data: <@#&#228;&#148;&#168;   0&#222;&#227;&#148;&#168;   > 40 23 E4 94 A8 02 00 00 30 DE E3 94 A8 02 00 00 
{91} normal block at 0x000002A894E3DDD0, 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 0x000002A894E37870, 16 bytes long.
 Data: <&#240; &#228;&#148;&#168;           > F0 05 E4 94 A8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A894E405F0, 40 bytes long.
 Data: <px&#227;&#148;&#168;   &#208;&#221;&#227;&#148;&#168;   > 70 78 E3 94 A8 02 00 00 D0 DD E3 94 A8 02 00 00 
{68} normal block at 0x000002A894E37A00, 16 bytes long.
 Data: < &#234;&#253;u&#247;           > 80 EA FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A894E381D0, 16 bytes long.
 Data: <@&#233;&#253;u&#247;           > 40 E9 FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A894E379B0, 16 bytes long.
 Data: <&#248;W&#250;u&#247;           > F8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A894E37500, 16 bytes long.
 Data: <&#216;W&#250;u&#247;           > D8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A894E37820, 16 bytes long.
 Data: <P &#250;u&#247;           > 50 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A894E37D20, 16 bytes long.
 Data: <0 &#250;u&#247;           > 30 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A894E38040, 16 bytes long.
 Data: <&#224; &#250;u&#247;           > E0 02 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A894E380E0, 16 bytes long.
 Data: <  &#250;u&#247;           > 10 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A894E37690, 16 bytes long.
 Data: <p &#250;u&#247;           > 70 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A894E37F50, 16 bytes long.
 Data: < &#192;&#248;u&#247;           > 18 C0 F8 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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