Task 38683305

Name test_356-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND7656_0
Workunit 31624877
Created 27 Oct 2026, 11:18:26 UTC
Sent 27 Oct 2026, 11:18:31 UTC
Report deadline 1 Nov 2026, 11:18:31 UTC
Received 27 Oct 2026, 11:53:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 33 min 44 sec
CPU time 31 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.07 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:20:41 (22716): wrapper (7.9.26016): starting
04:20:41 (22716): 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
04:20:43 (22716): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:20:43 (22716): 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 'E:\ProgramData\BOINC\slots\17\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 'E:\ProgramData\BOINC\slots\17\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
04:52:44 (22716): C:/Windows/system32/cmd.exe exited; CPU time 1881.656250
04:52:44 (22716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 37751473 bytes.
Dumping objects ->
{3835207} normal block at 0x0000026889770F40, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000026889770C30, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000026889770DF0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000026889771560, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000026889770CA0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000002688981B540, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x0000026887B665E0, 8 bytes long.
 Data: <  &#176;&#135;h   > 00 00 B0 87 68 02 00 00 
{3833955} normal block at 0x0000026887B66590, 8 bytes long.
 Data: <&#240;F&#147;&#137;h   > F0 46 93 89 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000026887B70020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026887B70F60, 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 0x0000026887B71290, 16 bytes long.
 Data: <X7&#183;&#135;h           > 58 37 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026887B711F0, 16 bytes long.
 Data: <07&#183;&#135;h           > 30 37 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026887B6CD00, 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 0x0000026887B71F60, 16 bytes long.
 Data: < 7&#183;&#135;h           > 08 37 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026887B71D80, 16 bytes long.
 Data: <&#224;6&#183;&#135;h           > E0 36 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026887B71240, 16 bytes long.
 Data: <&#184;6&#183;&#135;h           > B8 36 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026887B71B00, 16 bytes long.
 Data: < 6&#183;&#135;h           > 90 36 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026887B6B3A0, 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 0x0000026887B71AB0, 16 bytes long.
 Data: <&#248; &#183;&#135;h           > F8 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026887B6CA60, 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 0x0000026887B716F0, 16 bytes long.
 Data: <&#208; &#183;&#135;h           > D0 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026887B71CE0, 16 bytes long.
 Data: <&#168; &#183;&#135;h           > A8 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026887B71420, 16 bytes long.
 Data: <  &#183;&#135;h           > 80 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026887B71B50, 16 bytes long.
 Data: <X &#183;&#135;h           > 58 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026887B717E0, 16 bytes long.
 Data: <0 &#183;&#135;h           > 30 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026887B71A60, 16 bytes long.
 Data: <  &#183;&#135;h           > 08 0E B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026887B6D000, 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 0x0000026887B719C0, 16 bytes long.
 Data: <&#224; &#183;&#135;h           > E0 0D B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026887B70DE0, 320 bytes long.
 Data: <&#192; &#183;&#135;h    &#208;&#182;&#135;h   > C0 19 B7 87 68 02 00 00 00 D0 B6 87 68 02 00 00 
{273} normal block at 0x0000026887B71970, 16 bytes long.
 Data: <p6&#183;&#135;h           > 70 36 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026887B716A0, 16 bytes long.
 Data: <H6&#183;&#135;h           > 48 36 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026887B6CE80, 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 0x0000026887B71380, 16 bytes long.
 Data: < 6&#183;&#135;h           > 20 36 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026887B6D300, 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 0x0000026887B71650, 16 bytes long.
 Data: <h5&#183;&#135;h           > 68 35 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026887B71F10, 16 bytes long.
 Data: <@5&#183;&#135;h           > 40 35 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026887B71880, 16 bytes long.
 Data: < 5&#183;&#135;h           > 18 35 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026887B71600, 16 bytes long.
 Data: <&#240;4&#183;&#135;h           > F0 34 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026887B71D30, 16 bytes long.
 Data: <&#200;4&#183;&#135;h           > C8 34 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026887B71560, 16 bytes long.
 Data: <&#160;4&#183;&#135;h           > A0 34 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026887B718D0, 16 bytes long.
 Data: < &#183;&#182;&#135;h           > 20 B7 B6 87 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026887B6B720, 40 bytes long.
 Data: <&#208; &#183;&#135;h   @&#181; &#137;h   > D0 18 B7 87 68 02 00 00 40 B5 81 89 68 02 00 00 
{259} normal block at 0x0000026887B71EC0, 16 bytes long.
 Data: < 4&#183;&#135;h           > 80 34 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026887B71E70, 16 bytes long.
 Data: <X4&#183;&#135;h           > 58 34 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026887B6D060, 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 0x0000026887B71A10, 16 bytes long.
 Data: <04&#183;&#135;h           > 30 34 B7 87 68 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026887B73430, 992 bytes long.
 Data: <  &#183;&#135;h   `&#208;&#182;&#135;h   > 10 1A B7 87 68 02 00 00 60 D0 B6 87 68 02 00 00 
{91} normal block at 0x0000026887B6CF40, 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 0x0000026887B66450, 16 bytes long.
 Data: < &#184;&#182;&#135;h           > 00 B8 B6 87 68 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000026887B6B800, 40 bytes long.
 Data: <Pd&#182;&#135;h   @&#207;&#182;&#135;h   > 50 64 B6 87 68 02 00 00 40 CF B6 87 68 02 00 00 
{68} normal block at 0x0000026887B66540, 16 bytes long.
 Data: < &#234;&#164;M&#247;           > 80 EA A4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026887B66A40, 16 bytes long.
 Data: <@&#233;&#164;M&#247;           > 40 E9 A4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026887B670D0, 16 bytes long.
 Data: <&#248;W&#161;M&#247;           > F8 57 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026887B67300, 16 bytes long.
 Data: <&#216;W&#161;M&#247;           > D8 57 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026887B66C20, 16 bytes long.
 Data: <P &#161;M&#247;           > 50 04 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026887B66860, 16 bytes long.
 Data: <0 &#161;M&#247;           > 30 04 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026887B664F0, 16 bytes long.
 Data: <&#224; &#161;M&#247;           > E0 02 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026887B66E00, 16 bytes long.
 Data: <  &#161;M&#247;           > 10 04 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026887B66DB0, 16 bytes long.
 Data: <p &#161;M&#247;           > 70 04 A1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026887B66CC0, 16 bytes long.
 Data: < &#192;&#159;M&#247;           > 18 C0 9F 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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