Task 38683064

Name test_228-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND2923_1
Workunit 31624601
Created 27 Oct 2026, 10:16:47 UTC
Sent 27 Oct 2026, 10:16:53 UTC
Report deadline 1 Nov 2026, 10:16:53 UTC
Received 27 Oct 2026, 11:13:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 17 min 25 sec
CPU time 16 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.00 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:55:52 (3532): wrapper (7.9.26016): starting
11:55:52 (3532): 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
11:55:53 (3532): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:55:53 (3532): 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\23\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\23\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
12:12:36 (3532): C:/Windows/system32/cmd.exe exited; CPU time 993.875000
12:12:36 (3532): 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: 24204903 bytes.
Dumping objects ->
{3835552} normal block at 0x0000020DC531D070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x0000020DC531CF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000020DC35B4980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x0000020DC35B4FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000020DC35B4C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x0000020DC5367F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000020DC537ED10, 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) : {3835463} normal block at 0x0000020DC35AEED0, 8 bytes long.
 Data: <  X&#195;    > 00 00 58 C3 0D 02 00 00 
{3834688} normal block at 0x0000020DC537E370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020DC35AECA0, 8 bytes long.
 Data: < &#170;]&#195;    > 10 AA 5D C3 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020DC35B1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020DC35A65B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020DC35B5930, 16 bytes long.
 Data: < h[&#195;            > 08 68 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DC35B5BB0, 16 bytes long.
 Data: <&#224;g[&#195;            > E0 67 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020DC35B0280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020DC35B58E0, 16 bytes long.
 Data: <&#184;g[&#195;            > B8 67 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DC35B6240, 16 bytes long.
 Data: < g[&#195;            > 90 67 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DC35B5570, 16 bytes long.
 Data: <hg[&#195;            > 68 67 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DC35B5A70, 16 bytes long.
 Data: <@g[&#195;            > 40 67 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DC35B4D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020DC35B5890, 16 bytes long.
 Data: <&#232;&#235;Y&#195;            > E8 EB 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DC35B0580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020DC35B6100, 16 bytes long.
 Data: <&#192;&#235;Y&#195;            > C0 EB 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DC35B6420, 16 bytes long.
 Data: < &#235;Y&#195;            > 98 EB 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DC35B63D0, 16 bytes long.
 Data: <p&#235;Y&#195;            > 70 EB 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DC35B6290, 16 bytes long.
 Data: <H&#235;Y&#195;            > 48 EB 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DC35B5DE0, 16 bytes long.
 Data: < &#235;Y&#195;            > 20 EB 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DC35B6470, 16 bytes long.
 Data: <&#248;&#234;Y&#195;            > F8 EA 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DC35B0700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020DC35B5B10, 16 bytes long.
 Data: <&#208;&#234;Y&#195;            > D0 EA 59 C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DC359EAD0, 320 bytes long.
 Data: < [[&#195;      [&#195;    > 10 5B 5B C3 0D 02 00 00 00 07 5B C3 0D 02 00 00 
{277} normal block at 0x0000020DC35B5D40, 16 bytes long.
 Data: < g[&#195;            > 20 67 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DC35B57A0, 16 bytes long.
 Data: <&#248;f[&#195;            > F8 66 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DC35AFAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020DC35B6060, 16 bytes long.
 Data: <&#208;f[&#195;            > D0 66 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DC35B0220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020DC35B6010, 16 bytes long.
 Data: < f[&#195;            > 18 66 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DC35B56B0, 16 bytes long.
 Data: <&#240;e[&#195;            > F0 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DC35B57F0, 16 bytes long.
 Data: <&#200;e[&#195;            > C8 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DC35B60B0, 16 bytes long.
 Data: <&#160;e[&#195;            > A0 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DC35B5CF0, 16 bytes long.
 Data: <xe[&#195;            > 78 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DC35B5520, 16 bytes long.
 Data: <Pe[&#195;            > 50 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DC35B5C00, 16 bytes long.
 Data: <&#224;M[&#195;            > E0 4D 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DC35B4DE0, 40 bytes long.
 Data: < \[&#195;      6&#197;    > 00 5C 5B C3 0D 02 00 00 00 7F 36 C5 0D 02 00 00 
{263} normal block at 0x0000020DC35B5C50, 16 bytes long.
 Data: <0e[&#195;            > 30 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DC35B5840, 16 bytes long.
 Data: < e[&#195;            > 08 65 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DC35B00A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020DC35B5CA0, 16 bytes long.
 Data: <&#224;d[&#195;            > E0 64 5B C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DC35B64E0, 992 bytes long.
 Data: <&#160;\[&#195;    &#160; [&#195;    > A0 5C 5B C3 0D 02 00 00 A0 00 5B C3 0D 02 00 00 
{95} normal block at 0x0000020DC35B0340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020DC35AF650, 16 bytes long.
 Data: <0 Z&#195;            > 30 9D 5A C3 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020DC35A9D30, 40 bytes long.
 Data: <P&#246;Z&#195;    @ [&#195;    > 50 F6 5A C3 0D 02 00 00 40 03 5B C3 0D 02 00 00 
{72} normal block at 0x0000020DC35AE9D0, 16 bytes long.
 Data: < &#234;&#161;&#241;&#247;           > 80 EA A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020DC35AF920, 16 bytes long.
 Data: <@&#233;&#161;&#241;&#247;           > 40 E9 A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020DC35AEE80, 16 bytes long.
 Data: <&#248;W&#158;&#241;&#247;           > F8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020DC35AF1F0, 16 bytes long.
 Data: <&#216;W&#158;&#241;&#247;           > D8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020DC35AEA20, 16 bytes long.
 Data: <P &#158;&#241;&#247;           > 50 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020DC35AEE30, 16 bytes long.
 Data: <0 &#158;&#241;&#247;           > 30 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020DC35AF330, 16 bytes long.
 Data: <&#224; &#158;&#241;&#247;           > E0 02 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020DC35AEC50, 16 bytes long.
 Data: <  &#158;&#241;&#247;           > 10 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DC35AEDE0, 16 bytes long.
 Data: <p &#158;&#241;&#247;           > 70 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DC35AED90, 16 bytes long.
 Data: < &#192;&#156;&#241;&#247;           > 18 C0 9C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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