Task 38685271

Name test_228-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND2923_0
Workunit 31626746
Created 27 Oct 2026, 20:15:54 UTC
Sent 27 Oct 2026, 20:16:04 UTC
Report deadline 1 Nov 2026, 20:16:04 UTC
Received 28 Oct 2026, 0:45:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 1 hours 26 min 13 sec
CPU time 1 hours 14 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,883.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.91 MB
Peak swap size 5.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:21:28 (19996): wrapper (7.9.26016): starting
00:21:28 (19996): 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
00:21:32 (19996): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:21:32 (19996): 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
01:44:28 (19996): C:/Windows/system32/cmd.exe exited; CPU time 4493.296875
01:44:28 (19996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 84387865 bytes.
Dumping objects ->
{3835224} normal block at 0x0000023648EEA690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000023648EC4B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000023648EC4A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000023648EC4BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000023648EC4990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000002364AB2A230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000023648F1D360, 141 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) : {3835135} normal block at 0x0000023648EC13E0, 8 bytes long.
 Data: <  0I6   > 00 00 30 49 36 02 00 00 
{3834537} normal block at 0x0000023648F1DB80, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000023648EC15C0, 8 bytes long.
 Data: < &#234;&#249;H6   > 00 EA F9 48 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023648EB5E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023648EB6F20, 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 0x0000023648EC6740, 16 bytes long.
 Data: < W&#236;H6           > 98 57 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023648EC66F0, 16 bytes long.
 Data: <pW&#236;H6           > 70 57 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023648EBF8D0, 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 0x0000023648EC61A0, 16 bytes long.
 Data: <HW&#236;H6           > 48 57 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023648EC66A0, 16 bytes long.
 Data: < W&#236;H6           > 20 57 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023648EC5FC0, 16 bytes long.
 Data: <&#248;V&#236;H6           > F8 56 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023648EC65B0, 16 bytes long.
 Data: <&#208;V&#236;H6           > D0 56 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023648EC4680, 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 0x0000023648EC61F0, 16 bytes long.
 Data: <XS&#236;H6           > 58 53 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023648EBF810, 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 0x0000023648EC6650, 16 bytes long.
 Data: <0S&#236;H6           > 30 53 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023648EC6420, 16 bytes long.
 Data: < S&#236;H6           > 08 53 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023648EC59D0, 16 bytes long.
 Data: <&#224;R&#236;H6           > E0 52 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023648EC6790, 16 bytes long.
 Data: <&#184;R&#236;H6           > B8 52 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023648EC5A70, 16 bytes long.
 Data: < R&#236;H6           > 90 52 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023648EC62E0, 16 bytes long.
 Data: <hR&#236;H6           > 68 52 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023648EBF990, 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 0x0000023648EC63D0, 16 bytes long.
 Data: <@R&#236;H6           > 40 52 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023648EC5240, 320 bytes long.
 Data: <&#208;c&#236;H6    &#249;&#235;H6   > D0 63 EC 48 36 02 00 00 90 F9 EB 48 36 02 00 00 
{273} normal block at 0x0000023648EC6510, 16 bytes long.
 Data: <&#176;V&#236;H6           > B0 56 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023648EC64C0, 16 bytes long.
 Data: < V&#236;H6           > 88 56 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023648EC0590, 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 0x0000023648EC5C50, 16 bytes long.
 Data: <`V&#236;H6           > 60 56 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023648EBFC90, 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 0x0000023648EC6380, 16 bytes long.
 Data: <&#168;U&#236;H6           > A8 55 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023648EC5F70, 16 bytes long.
 Data: < U&#236;H6           > 80 55 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023648EC6330, 16 bytes long.
 Data: <XU&#236;H6           > 58 55 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023648EC6600, 16 bytes long.
 Data: <0U&#236;H6           > 30 55 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023648EC5930, 16 bytes long.
 Data: < U&#236;H6           > 08 55 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023648EC0D00, 16 bytes long.
 Data: <&#224;T&#236;H6           > E0 54 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023648EC0CB0, 16 bytes long.
 Data: < M&#236;H6           > 10 4D EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023648EC4D10, 40 bytes long.
 Data: <&#176; &#236;H6   0&#162;&#178;J6   > B0 0C EC 48 36 02 00 00 30 A2 B2 4A 36 02 00 00 
{259} normal block at 0x0000023648EC0C60, 16 bytes long.
 Data: <&#192;T&#236;H6           > C0 54 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023648EC0BC0, 16 bytes long.
 Data: < T&#236;H6           > 98 54 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023648EC01D0, 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 0x0000023648EC1430, 16 bytes long.
 Data: <pT&#236;H6           > 70 54 EC 48 36 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023648EC5470, 992 bytes long.
 Data: <0 &#236;H6   &#208; &#236;H6   > 30 14 EC 48 36 02 00 00 D0 01 EC 48 36 02 00 00 
{91} normal block at 0x0000023648EBFE10, 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 0x0000023648EC1520, 16 bytes long.
 Data: <&#192;&#200;&#234;H6           > C0 C8 EA 48 36 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023648EAC8C0, 40 bytes long.
 Data: <  &#236;H6    &#254;&#235;H6   > 20 15 EC 48 36 02 00 00 10 FE EB 48 36 02 00 00 
{68} normal block at 0x0000023648EC0990, 16 bytes long.
 Data: < &#234;q&#216;&#246;           > 80 EA 71 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023648EC14D0, 16 bytes long.
 Data: <@&#233;q&#216;&#246;           > 40 E9 71 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023648EC0C10, 16 bytes long.
 Data: <&#248;Wn&#216;&#246;           > F8 57 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023648EC0A30, 16 bytes long.
 Data: <&#216;Wn&#216;&#246;           > D8 57 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023648EC0A80, 16 bytes long.
 Data: <P n&#216;&#246;           > 50 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023648EC0850, 16 bytes long.
 Data: <0 n&#216;&#246;           > 30 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023648EC1480, 16 bytes long.
 Data: <&#224; n&#216;&#246;           > E0 02 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023648EC0F80, 16 bytes long.
 Data: <  n&#216;&#246;           > 10 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023648EC1390, 16 bytes long.
 Data: <p n&#216;&#246;           > 70 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023648EC1570, 16 bytes long.
 Data: < &#192;l&#216;&#246;           > 18 C0 6C D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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