Task 38679974

Name test_729-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND7950_0
Workunit 31621724
Created 26 Oct 2026, 22:23:29 UTC
Sent 26 Oct 2026, 22:23:40 UTC
Report deadline 31 Oct 2026, 22:23:40 UTC
Received 26 Oct 2026, 22:46:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652783
Run time 20 min 31 sec
CPU time 18 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,338.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.43 MB
Peak swap size 9.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:26:03 (25468): wrapper (7.9.26016): starting
18:26:03 (25468): 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
18:26:04 (25468): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:26:04 (25468): 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.
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
18:45:48 (25468): C:/Windows/system32/cmd.exe exited; CPU time 1112.968750
18:45:48 (25468): 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: 20710775 bytes.
Dumping objects ->
{3835237} normal block at 0x0000019CF87D0DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000019CF87D04B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000019CF87D0440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x0000019CF69D8BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000019CF69D89E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x0000019CF881DF20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000019CF8831FB0, 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) : {3835148} normal block at 0x0000019CF69D1EA0, 8 bytes long.
 Data: <  &#243;&#246;&#156;   > 00 00 F3 F6 9C 01 00 00 
{3834547} normal block at 0x0000019CF88321C0, 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 0x0000019CF69D2440, 8 bytes long.
 Data: <&#208;} &#246;&#156;   > D0 7D 9D F6 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019CF69C6ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019CF69C8190, 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 0x0000019CF69D9DB0, 16 bytes long.
 Data: < &#146; &#246;&#156;           > 18 92 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019CF69D95E0, 16 bytes long.
 Data: <&#240;&#145; &#246;&#156;           > F0 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019CF69D0D50, 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 0x0000019CF69D9BD0, 16 bytes long.
 Data: <&#200;&#145; &#246;&#156;           > C8 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019CF69DA1C0, 16 bytes long.
 Data: <&#160;&#145; &#246;&#156;           > A0 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019CF69D9AE0, 16 bytes long.
 Data: <x&#145; &#246;&#156;           > 78 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019CF69DA120, 16 bytes long.
 Data: <P&#145; &#246;&#156;           > 50 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019CF69D8890, 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 0x0000019CF69D9590, 16 bytes long.
 Data: < &#175;&#156;&#246;&#156;           > 08 AF 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019CF69D0C90, 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 0x0000019CF69D97C0, 16 bytes long.
 Data: <&#224;&#174;&#156;&#246;&#156;           > E0 AE 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019CF69D96D0, 16 bytes long.
 Data: <&#184;&#174;&#156;&#246;&#156;           > B8 AE 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019CF69D9630, 16 bytes long.
 Data: < &#174;&#156;&#246;&#156;           > 90 AE 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019CF69D9EF0, 16 bytes long.
 Data: <h&#174;&#156;&#246;&#156;           > 68 AE 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019CF69DA030, 16 bytes long.
 Data: <@&#174;&#156;&#246;&#156;           > 40 AE 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019CF69D9B80, 16 bytes long.
 Data: < &#174;&#156;&#246;&#156;           > 18 AE 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019CF69D14D0, 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 0x0000019CF69D9B30, 16 bytes long.
 Data: <&#240;&#173;&#156;&#246;&#156;           > F0 AD 9C F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019CF69CADF0, 320 bytes long.
 Data: <0&#155; &#246;&#156;   &#208;  &#246;&#156;   > 30 9B 9D F6 9C 01 00 00 D0 14 9D F6 9C 01 00 00 
{275} normal block at 0x0000019CF69D9C20, 16 bytes long.
 Data: <0&#145; &#246;&#156;           > 30 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019CF69D9860, 16 bytes long.
 Data: < &#145; &#246;&#156;           > 08 91 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019CF69D0990, 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 0x0000019CF69DA170, 16 bytes long.
 Data: <&#224;  &#246;&#156;           > E0 90 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019CF69D0DB0, 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 0x0000019CF69D9F90, 16 bytes long.
 Data: <(  &#246;&#156;           > 28 90 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019CF69D9A40, 16 bytes long.
 Data: <   &#246;&#156;           > 00 90 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019CF69D99F0, 16 bytes long.
 Data: <&#216;  &#246;&#156;           > D8 8F 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019CF69D99A0, 16 bytes long.
 Data: <&#176;  &#246;&#156;           > B0 8F 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019CF69D23F0, 16 bytes long.
 Data: <   &#246;&#156;           > 88 8F 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019CF69D23A0, 16 bytes long.
 Data: <`  &#246;&#156;           > 60 8F 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019CF69D2300, 16 bytes long.
 Data: < &#140; &#246;&#156;           > 10 8C 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019CF69D8C10, 40 bytes long.
 Data: < # &#246;&#156;    &#223; &#248;&#156;   > 00 23 9D F6 9C 01 00 00 20 DF 81 F8 9C 01 00 00 
{261} normal block at 0x0000019CF69D16D0, 16 bytes long.
 Data: <@  &#246;&#156;           > 40 8F 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019CF69D2210, 16 bytes long.
 Data: <   &#246;&#156;           > 18 8F 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019CF69D0CF0, 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 0x0000019CF69D2080, 16 bytes long.
 Data: <&#240;&#142; &#246;&#156;           > F0 8E 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019CF69D8EF0, 992 bytes long.
 Data: <   &#246;&#156;   &#240;  &#246;&#156;   > 80 20 9D F6 9C 01 00 00 F0 0C 9D F6 9C 01 00 00 
{93} normal block at 0x0000019CF69D07B0, 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 0x0000019CF69D1E00, 16 bytes long.
 Data: <P&#138; &#246;&#156;           > 50 8A 9D F6 9C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019CF69D8A50, 40 bytes long.
 Data: <   &#246;&#156;   &#176;  &#246;&#156;   > 00 1E 9D F6 9C 01 00 00 B0 07 9D F6 9C 01 00 00 
{70} normal block at 0x0000019CF69D1F40, 16 bytes long.
 Data: < &#234;'&#250;&#246;           > 80 EA 27 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019CF69D1B30, 16 bytes long.
 Data: <@&#233;'&#250;&#246;           > 40 E9 27 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019CF69D1CC0, 16 bytes long.
 Data: <&#248;W$&#250;&#246;           > F8 57 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019CF69D1A90, 16 bytes long.
 Data: <&#216;W$&#250;&#246;           > D8 57 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019CF69D1770, 16 bytes long.
 Data: <P $&#250;&#246;           > 50 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019CF69D1DB0, 16 bytes long.
 Data: <0 $&#250;&#246;           > 30 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019CF69D1900, 16 bytes long.
 Data: <&#224; $&#250;&#246;           > E0 02 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019CF69D2490, 16 bytes long.
 Data: <  $&#250;&#246;           > 10 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019CF69D1D60, 16 bytes long.
 Data: <p $&#250;&#246;           > 70 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019CF69D18B0, 16 bytes long.
 Data: < &#192;"&#250;&#246;           > 18 C0 22 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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