Task 38671057

Name test_904-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND2920_0
Workunit 31613278
Created 25 Oct 2026, 19:23:56 UTC
Sent 25 Oct 2026, 19:24:02 UTC
Report deadline 30 Oct 2026, 19:24:02 UTC
Received 25 Oct 2026, 20:22:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624458
Run time 19 min 31 sec
CPU time 19 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,355.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.41 MB
Peak swap size 13.00 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:03:28 (2420): wrapper (7.9.26016): starting
16:03:28 (2420): 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
16:03:29 (2420): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:03:29 (2420): 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\0\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\0\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
16:22:19 (2420): C:/Windows/system32/cmd.exe exited; CPU time 1150.812500
16:22:19 (2420): 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: 15835369 bytes.
Dumping objects ->
{3835562} normal block at 0x000001D2838EB950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x000001D2838EABC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x000001D2838EAD80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835529} normal block at 0x000001D2838EAFB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x000001D2838EB090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835487} normal block at 0x000001D2838EA8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001D2855FE5C0, 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) : {3835473} normal block at 0x000001D2838BF4C0, 8 bytes long.
 Data: <  &#218;&#131;&#210;   > 00 00 DA 83 D2 01 00 00 
{3834695} normal block at 0x000001D2855FE3B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001D2838BEF70, 8 bytes long.
 Data: <&#208;Hd&#133;&#210;   > D0 48 64 85 D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D2838C1120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D2838B6CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001D2838C5FD0, 16 bytes long.
 Data: <&#168;W&#140;&#131;&#210;           > A8 57 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D2838C5F80, 16 bytes long.
 Data: < W&#140;&#131;&#210;           > 80 57 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D2838C0530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001D2838C6480, 16 bytes long.
 Data: <XW&#140;&#131;&#210;           > 58 57 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D2838C5E40, 16 bytes long.
 Data: <0W&#140;&#131;&#210;           > 30 57 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D2838C5C10, 16 bytes long.
 Data: < W&#140;&#131;&#210;           > 08 57 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D2838C5AD0, 16 bytes long.
 Data: <&#224;V&#140;&#131;&#210;           > E0 56 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D2838C3B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001D2838C6750, 16 bytes long.
 Data: <&#232;&#182;&#138;&#131;&#210;           > E8 B6 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D2838C0590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001D2838C62A0, 16 bytes long.
 Data: <&#192;&#182;&#138;&#131;&#210;           > C0 B6 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D2838C6340, 16 bytes long.
 Data: < &#182;&#138;&#131;&#210;           > 98 B6 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D2838C5BC0, 16 bytes long.
 Data: <p&#182;&#138;&#131;&#210;           > 70 B6 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D2838C66B0, 16 bytes long.
 Data: <H&#182;&#138;&#131;&#210;           > 48 B6 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D2838C59E0, 16 bytes long.
 Data: < &#182;&#138;&#131;&#210;           > 20 B6 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D2838C6520, 16 bytes long.
 Data: <&#248;&#181;&#138;&#131;&#210;           > F8 B5 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D2838C0290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001D2838C6200, 16 bytes long.
 Data: <&#208;&#181;&#138;&#131;&#210;           > D0 B5 8A 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D2838AB5D0, 320 bytes long.
 Data: < b&#140;&#131;&#210;     &#140;&#131;&#210;   > 00 62 8C 83 D2 01 00 00 90 02 8C 83 D2 01 00 00 
{279} normal block at 0x000001D2838C5F30, 16 bytes long.
 Data: <&#192;V&#140;&#131;&#210;           > C0 56 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D2838C5EE0, 16 bytes long.
 Data: < V&#140;&#131;&#210;           > 98 56 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D2838C0650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001D2838C6700, 16 bytes long.
 Data: <pV&#140;&#131;&#210;           > 70 56 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D2838C06B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001D2838C6840, 16 bytes long.
 Data: <&#184;U&#140;&#131;&#210;           > B8 55 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D2838C5E90, 16 bytes long.
 Data: < U&#140;&#131;&#210;           > 90 55 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D2838C5B70, 16 bytes long.
 Data: <hU&#140;&#131;&#210;           > 68 55 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D2838C6250, 16 bytes long.
 Data: <@U&#140;&#131;&#210;           > 40 55 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D2838C5DF0, 16 bytes long.
 Data: < U&#140;&#131;&#210;           > 18 55 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D2838BE9D0, 16 bytes long.
 Data: <&#240;T&#140;&#131;&#210;           > F0 54 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D2838BF790, 16 bytes long.
 Data: <`9&#140;&#131;&#210;           > 60 39 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D2838C3960, 40 bytes long.
 Data: < &#247;&#139;&#131;&#210;   &#192;&#168;&#142;&#131;&#210;   > 90 F7 8B 83 D2 01 00 00 C0 A8 8E 83 D2 01 00 00 
{265} normal block at 0x000001D2838BEC50, 16 bytes long.
 Data: <&#208;T&#140;&#131;&#210;           > D0 54 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D2838BF470, 16 bytes long.
 Data: <&#168;T&#140;&#131;&#210;           > A8 54 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D2838BF990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001D2838BF380, 16 bytes long.
 Data: < T&#140;&#131;&#210;           > 80 54 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D2838C5480, 992 bytes long.
 Data: < &#243;&#139;&#131;&#210;    &#249;&#139;&#131;&#210;   > 80 F3 8B 83 D2 01 00 00 90 F9 8B 83 D2 01 00 00 
{97} normal block at 0x000001D2838BFFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001D2838BEE80, 16 bytes long.
 Data: <&#240;8&#140;&#131;&#210;           > F0 38 8C 83 D2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D2838C38F0, 40 bytes long.
 Data: < &#238;&#139;&#131;&#210;   &#240;&#255;&#139;&#131;&#210;   > 80 EE 8B 83 D2 01 00 00 F0 FF 8B 83 D2 01 00 00 
{74} normal block at 0x000001D2838BECF0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 98 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D2838BF740, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 98 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D2838BF010, 16 bytes long.
 Data: <&#248;W&#149; &#247;           > F8 57 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D2838BF1A0, 16 bytes long.
 Data: <&#216;W&#149; &#247;           > D8 57 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D2838BF240, 16 bytes long.
 Data: <P &#149; &#247;           > 50 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D2838BEDE0, 16 bytes long.
 Data: <0 &#149; &#247;           > 30 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D2838BF6F0, 16 bytes long.
 Data: <&#224; &#149; &#247;           > E0 02 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D2838BF0B0, 16 bytes long.
 Data: <  &#149; &#247;           > 10 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D2838BF600, 16 bytes long.
 Data: <p &#149; &#247;           > 70 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D2838BED40, 16 bytes long.
 Data: < &#192;&#147; &#247;           > 18 C0 93 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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