Task 38677598

Name test_485-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND4607_0
Workunit 31619464
Created 26 Oct 2026, 14:47:59 UTC
Sent 26 Oct 2026, 14:48:03 UTC
Report deadline 31 Oct 2026, 14:48:03 UTC
Received 26 Oct 2026, 15:48:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 29 min 30 sec
CPU time 29 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,329.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.21 MB
Peak swap size 9.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:18:48 (364): wrapper (7.9.26016): starting
16:18:48 (364): 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
16:18:49 (364): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:18:49 (364): 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
16:47:32 (364): C:/Windows/system32/cmd.exe exited; CPU time 1742.718750
16:47:32 (364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 20180271 bytes.
Dumping objects ->
{3835245} normal block at 0x0000025A998C1330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000025A998C1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000025A998C0BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x0000025A998C13A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000025A998C1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x0000025A9996C020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000025A97DCB050, 140 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) : {3835156} normal block at 0x0000025A97D67070, 8 bytes long.
 Data: <  n Z   > 00 00 6E 99 5A 02 00 00 
{3834558} normal block at 0x0000025A97DCB1F0, 140 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 0x0000025A97D67430, 8 bytes long.
 Data: <&#192;}&#156; Z   > C0 7D 9C 99 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025A97D72540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025A97D55DB0, 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 0x0000025A97D73800, 16 bytes long.
 Data: <8F&#215;&#151;Z           > 38 46 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025A97D74070, 16 bytes long.
 Data: < F&#215;&#151;Z           > 10 46 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025A97D6D6F0, 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 0x0000025A97D73C60, 16 bytes long.
 Data: <&#232;E&#215;&#151;Z           > E8 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025A97D738F0, 16 bytes long.
 Data: <&#192;E&#215;&#151;Z           > C0 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025A97D73DA0, 16 bytes long.
 Data: < E&#215;&#151;Z           > 98 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025A97D73FD0, 16 bytes long.
 Data: <pE&#215;&#151;Z           > 70 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025A97D6B970, 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 0x0000025A97D73C10, 16 bytes long.
 Data: <H]&#213;&#151;Z           > 48 5D D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025A97D6D150, 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 0x0000025A97D73E90, 16 bytes long.
 Data: < ]&#213;&#151;Z           > 20 5D D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025A97D73BC0, 16 bytes long.
 Data: <&#248;\&#213;&#151;Z           > F8 5C D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A97D73710, 16 bytes long.
 Data: <&#208;\&#213;&#151;Z           > D0 5C D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025A97D736C0, 16 bytes long.
 Data: <&#168;\&#213;&#151;Z           > A8 5C D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025A97D73D50, 16 bytes long.
 Data: < \&#213;&#151;Z           > 80 5C D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A97D73620, 16 bytes long.
 Data: <X\&#213;&#151;Z           > 58 5C D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A97D6D2D0, 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 0x0000025A97D73530, 16 bytes long.
 Data: <0\&#213;&#151;Z           > 30 5C D5 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A97D55C30, 320 bytes long.
 Data: <05&#215;&#151;Z   &#208;&#210;&#214;&#151;Z   > 30 35 D7 97 5A 02 00 00 D0 D2 D6 97 5A 02 00 00 
{279} normal block at 0x0000025A97D734E0, 16 bytes long.
 Data: <PE&#215;&#151;Z           > 50 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A97D73440, 16 bytes long.
 Data: <(E&#215;&#151;Z           > 28 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025A97D6C910, 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 0x0000025A97D733A0, 16 bytes long.
 Data: < E&#215;&#151;Z           > 00 45 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A97D6CA90, 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 0x0000025A97D73B70, 16 bytes long.
 Data: <HD&#215;&#151;Z           > 48 44 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A97D73DF0, 16 bytes long.
 Data: < D&#215;&#151;Z           > 20 44 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025A97D742A0, 16 bytes long.
 Data: <&#248;C&#215;&#151;Z           > F8 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A97D74250, 16 bytes long.
 Data: <&#208;C&#215;&#151;Z           > D0 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025A97D733F0, 16 bytes long.
 Data: <&#168;C&#215;&#151;Z           > A8 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025A97D73760, 16 bytes long.
 Data: < C&#215;&#151;Z           > 80 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025A97D73350, 16 bytes long.
 Data: < &#185;&#214;&#151;Z           > 00 B9 D6 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A97D6B900, 40 bytes long.
 Data: <P3&#215;&#151;Z    &#192;&#150; Z   > 50 33 D7 97 5A 02 00 00 20 C0 96 99 5A 02 00 00 
{265} normal block at 0x0000025A97D74200, 16 bytes long.
 Data: <`C&#215;&#151;Z           > 60 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025A97D737B0, 16 bytes long.
 Data: <8C&#215;&#151;Z           > 38 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A97D6D0F0, 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 0x0000025A97D73F30, 16 bytes long.
 Data: < C&#215;&#151;Z           > 10 43 D7 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025A97D74310, 992 bytes long.
 Data: <0?&#215;&#151;Z   &#240;&#208;&#214;&#151;Z   > 30 3F D7 97 5A 02 00 00 F0 D0 D6 97 5A 02 00 00 
{97} normal block at 0x0000025A97D6C970, 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 0x0000025A97D67020, 16 bytes long.
 Data: <@&#183;&#214;&#151;Z           > 40 B7 D6 97 5A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025A97D6B740, 40 bytes long.
 Data: < p&#214;&#151;Z   p&#201;&#214;&#151;Z   > 20 70 D6 97 5A 02 00 00 70 C9 D6 97 5A 02 00 00 
{74} normal block at 0x0000025A97D66620, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 90 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025A97D668A0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 90 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025A97D672F0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025A97D671B0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025A97D66CB0, 16 bytes long.
 Data: <P   &#246;           > 50 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025A97D66C60, 16 bytes long.
 Data: <0   &#246;           > 30 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025A97D672A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025A97D67250, 16 bytes long.
 Data: <    &#246;           > 10 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025A97D66800, 16 bytes long.
 Data: <p   &#246;           > 70 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025A97D664E0, 16 bytes long.
 Data: < &#192;&#139; &#246;           > 18 C0 8B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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