Task 38682144

Name test_183-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND5057_0
Workunit 31623774
Created 27 Oct 2026, 6:43:04 UTC
Sent 27 Oct 2026, 6:43:08 UTC
Report deadline 1 Nov 2026, 6:43:08 UTC
Received 27 Oct 2026, 7:57:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539539
Run time 1 hours 4 min 36 sec
CPU time 1 hours 2 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,056.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.88 MB
Peak swap size 5.22 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:52:54 (7556): wrapper (7.9.26016): starting
07:52:54 (7556): 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
07:52:55 (7556): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:52:55 (7556): 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
08:57:07 (7556): C:/Windows/system32/cmd.exe exited; CPU time 3776.875000
08:57:07 (7556): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 59898898 bytes.
Dumping objects ->
{3835272} normal block at 0x000002254B481950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000002254B481DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000002254B481D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x000002254B481CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002254B481BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x000002254D0BBC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002254D1594D0, 85 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) : {3835183} normal block at 0x000002254B477AF0, 8 bytes long.
 Data: <  BK%   > 00 00 42 4B 25 02 00 00 
{3834555} normal block at 0x000002254D158A30, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002254B4775F0, 8 bytes long.
 Data: < &#172;FK%   > 20 AC 46 4B 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002254B4807E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002254B465F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002254B482990, 16 bytes long.
 Data: <h7HK%           > 68 37 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002254B482260, 16 bytes long.
 Data: <@7HK%           > 40 37 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002254B47DFB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002254B482E40, 16 bytes long.
 Data: < 7HK%           > 18 37 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002254B482760, 16 bytes long.
 Data: <&#240;6HK%           > F0 36 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002254B482210, 16 bytes long.
 Data: <&#200;6HK%           > C8 36 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002254B482DA0, 16 bytes long.
 Data: <&#160;6HK%           > A0 36 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002254B481AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002254B482D50, 16 bytes long.
 Data: < ^FK%           > 98 5E 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002254B47DF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002254B482D00, 16 bytes long.
 Data: <p^FK%           > 70 5E 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002254B4821C0, 16 bytes long.
 Data: <H^FK%           > 48 5E 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002254B482C10, 16 bytes long.
 Data: < ^FK%           > 20 5E 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002254B482620, 16 bytes long.
 Data: <&#248;]FK%           > F8 5D 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002254B4829E0, 16 bytes long.
 Data: <&#208;]FK%           > D0 5D 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002254B482170, 16 bytes long.
 Data: <&#168;]FK%           > A8 5D 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002254B47DAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002254B482940, 16 bytes long.
 Data: < ]FK%           > 80 5D 46 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002254B465D80, 320 bytes long.
 Data: <@)HK%   &#208;&#218;GK%   > 40 29 48 4B 25 02 00 00 D0 DA 47 4B 25 02 00 00 
{268} normal block at 0x000002254B482800, 16 bytes long.
 Data: < 6HK%           > 80 36 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002254B4828A0, 16 bytes long.
 Data: <X6HK%           > 58 36 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002254B47DA70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002254B482BC0, 16 bytes long.
 Data: <06HK%           > 30 36 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002254B47E2B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002254B482AD0, 16 bytes long.
 Data: <x5HK%           > 78 35 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002254B482440, 16 bytes long.
 Data: <P5HK%           > 50 35 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002254B482B70, 16 bytes long.
 Data: <(5HK%           > 28 35 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002254B482F30, 16 bytes long.
 Data: < 5HK%           > 00 35 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002254B482530, 16 bytes long.
 Data: <&#216;4HK%           > D8 34 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002254B482DF0, 16 bytes long.
 Data: <&#176;4HK%           > B0 34 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002254B482710, 16 bytes long.
 Data: <p HK%           > 70 18 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002254B481870, 40 bytes long.
 Data: < 'HK%    &#188; M%   > 10 27 48 4B 25 02 00 00 00 BC 0B 4D 25 02 00 00 
{254} normal block at 0x000002254B482120, 16 bytes long.
 Data: < 4HK%           > 90 34 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002254B4826C0, 16 bytes long.
 Data: <h4HK%           > 68 34 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002254B47DC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002254B4820D0, 16 bytes long.
 Data: <@4HK%           > 40 34 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002254B483440, 992 bytes long.
 Data: <&#208; HK%   P&#220;GK%   > D0 20 48 4B 25 02 00 00 50 DC 47 4B 25 02 00 00 
{86} normal block at 0x000002254B47E310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002254B477AA0, 16 bytes long.
 Data: <&#192; HK%           > C0 19 48 4B 25 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002254B4819C0, 40 bytes long.
 Data: <&#160;zGK%    &#227;GK%   > A0 7A 47 4B 25 02 00 00 10 E3 47 4B 25 02 00 00 
{63} normal block at 0x000002254B478220, 16 bytes long.
 Data: < &#234;%&#227;&#247;           > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002254B4774B0, 16 bytes long.
 Data: <@&#233;%&#227;&#247;           > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002254B477B90, 16 bytes long.
 Data: <&#248;W"&#227;&#247;           > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002254B4781D0, 16 bytes long.
 Data: <&#216;W"&#227;&#247;           > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002254B477F50, 16 bytes long.
 Data: <P "&#227;&#247;           > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002254B4775A0, 16 bytes long.
 Data: <0 "&#227;&#247;           > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002254B477C80, 16 bytes long.
 Data: <&#224; "&#227;&#247;           > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002254B4780E0, 16 bytes long.
 Data: <  "&#227;&#247;           > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002254B477640, 16 bytes long.
 Data: <p "&#227;&#247;           > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002254B477EB0, 16 bytes long.
 Data: < &#192; &#227;&#247;           > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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