Task 38677469

Name test_618-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND7050_0
Workunit 31619339
Created 26 Oct 2026, 14:27:09 UTC
Sent 26 Oct 2026, 14:27:18 UTC
Report deadline 31 Oct 2026, 14:27:18 UTC
Received 26 Oct 2026, 14:46:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652400
Run time 18 min 17 sec
CPU time 16 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.60 MB
Peak swap size 8.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:28:11 (28228): wrapper (7.9.26016): starting
15:28:11 (28228): 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
15:28:12 (28228): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:28:12 (28228): 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\16\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\16\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
15:45:47 (28228): C:/Windows/system32/cmd.exe exited; CPU time 986.015625
15:45:47 (28228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 19275623 bytes.
Dumping objects ->
{3835229} normal block at 0x000001D97BBA6810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001D97BBA6AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001D97BBA67A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001D97BBA6730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001D97BBA6DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001D97D895C60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001D97D8AEE30, 102 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) : {3835140} normal block at 0x000001D97BB9F550, 8 bytes long.
 Data: <  &#248;{&#217;   > 00 00 F8 7B D9 01 00 00 
{3834544} normal block at 0x000001D97D8AEEE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D97BB9F910, 8 bytes long.
 Data: <&#176;L&#186;{&#217;   > B0 4C BA 7B D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D97BBA0DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D97BB97D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D97BBA5A10, 16 bytes long.
 Data: <xe&#186;{&#217;           > 78 65 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D97BBA5880, 16 bytes long.
 Data: <Pe&#186;{&#217;           > 50 65 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D97BB9E910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D97BBA59C0, 16 bytes long.
 Data: <(e&#186;{&#217;           > 28 65 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D97BBA5970, 16 bytes long.
 Data: < e&#186;{&#217;           > 00 65 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D97BBA5830, 16 bytes long.
 Data: <&#216;d&#186;{&#217;           > D8 64 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D97BBA5F60, 16 bytes long.
 Data: <&#176;d&#186;{&#217;           > B0 64 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D97BBA6C00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D97BBA5600, 16 bytes long.
 Data: <X&#223;&#185;{&#217;           > 58 DF B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D97BB9E190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D97BBA5790, 16 bytes long.
 Data: <0&#223;&#185;{&#217;           > 30 DF B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D97BBA6050, 16 bytes long.
 Data: < &#223;&#185;{&#217;           > 08 DF B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D97BBA5BA0, 16 bytes long.
 Data: <&#224;&#222;&#185;{&#217;           > E0 DE B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D97BBA5470, 16 bytes long.
 Data: <&#184;&#222;&#185;{&#217;           > B8 DE B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D97BBA5D80, 16 bytes long.
 Data: < &#222;&#185;{&#217;           > 90 DE B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D97BBA55B0, 16 bytes long.
 Data: <h&#222;&#185;{&#217;           > 68 DE B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D97BB9EDF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D97BBA60F0, 16 bytes long.
 Data: <@&#222;&#185;{&#217;           > 40 DE B9 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D97BB9DE40, 320 bytes long.
 Data: <&#240;`&#186;{&#217;   &#240;&#237;&#185;{&#217;   > F0 60 BA 7B D9 01 00 00 F0 ED B9 7B D9 01 00 00 
{275} normal block at 0x000001D97BBA56A0, 16 bytes long.
 Data: < d&#186;{&#217;           > 90 64 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D97BBA5330, 16 bytes long.
 Data: <hd&#186;{&#217;           > 68 64 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D97BB9E670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D97BBA5D30, 16 bytes long.
 Data: <@d&#186;{&#217;           > 40 64 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D97BB9F030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D97BBA52E0, 16 bytes long.
 Data: < c&#186;{&#217;           > 88 63 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D97BBA6000, 16 bytes long.
 Data: <`c&#186;{&#217;           > 60 63 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D97BBA5510, 16 bytes long.
 Data: <8c&#186;{&#217;           > 38 63 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D97BBA57E0, 16 bytes long.
 Data: < c&#186;{&#217;           > 10 63 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D97BBA5E20, 16 bytes long.
 Data: <&#232;b&#186;{&#217;           > E8 62 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D97BBA5920, 16 bytes long.
 Data: <&#192;b&#186;{&#217;           > C0 62 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D97BBA5DD0, 16 bytes long.
 Data: < &#226;&#184;{&#217;           > 90 E2 B8 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D97BB8E290, 40 bytes long.
 Data: <&#208;]&#186;{&#217;   `\&#137;}&#217;   > D0 5D BA 7B D9 01 00 00 60 5C 89 7D D9 01 00 00 
{261} normal block at 0x000001D97BBA5740, 16 bytes long.
 Data: <&#160;b&#186;{&#217;           > A0 62 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D97BBA5560, 16 bytes long.
 Data: <xb&#186;{&#217;           > 78 62 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D97BB9E310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D97BBA5CE0, 16 bytes long.
 Data: <Pb&#186;{&#217;           > 50 62 BA 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D97BBA6250, 992 bytes long.
 Data: <&#224;\&#186;{&#217;    &#227;&#185;{&#217;   > E0 5C BA 7B D9 01 00 00 10 E3 B9 7B D9 01 00 00 
{93} normal block at 0x000001D97BB9EFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D97BB9F9B0, 16 bytes long.
 Data: <&#192; &#184;{&#217;           > C0 8D B8 7B D9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D97BB88DC0, 40 bytes long.
 Data: <&#176;&#249;&#185;{&#217;   &#208;&#239;&#185;{&#217;   > B0 F9 B9 7B D9 01 00 00 D0 EF B9 7B D9 01 00 00 
{70} normal block at 0x000001D97BB9FF00, 16 bytes long.
 Data: < &#234;&#205;k&#247;           > 80 EA CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D97BB9F960, 16 bytes long.
 Data: <@&#233;&#205;k&#247;           > 40 E9 CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D97BB9F4B0, 16 bytes long.
 Data: <&#248;W&#202;k&#247;           > F8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D97BB9F870, 16 bytes long.
 Data: <&#216;W&#202;k&#247;           > D8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D97BB9FF50, 16 bytes long.
 Data: <P &#202;k&#247;           > 50 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D97BB9F640, 16 bytes long.
 Data: <0 &#202;k&#247;           > 30 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D97BB9F6E0, 16 bytes long.
 Data: <&#224; &#202;k&#247;           > E0 02 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D97BB9F2D0, 16 bytes long.
 Data: <  &#202;k&#247;           > 10 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D97BB9F1E0, 16 bytes long.
 Data: <p &#202;k&#247;           > 70 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D97BB9FCD0, 16 bytes long.
 Data: < &#192;&#200;k&#247;           > 18 C0 C8 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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