Task 38667443

Name test_1450-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7740_1
Workunit 31609571
Created 25 Oct 2026, 7:56:17 UTC
Sent 25 Oct 2026, 7:56:28 UTC
Report deadline 30 Oct 2026, 7:56:28 UTC
Received 25 Oct 2026, 16:16:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 39 min 9 sec
CPU time 37 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.43 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:38:03 (30416): wrapper (7.9.26016): starting
16:38:03 (30416): 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
16:38:04 (30416): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:04 (30416): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
17:15:54 (30416): C:/Windows/system32/cmd.exe exited; CPU time 2232.359375
17:15:54 (30416): 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: 41383179 bytes.
Dumping objects ->
{3835207} normal block at 0x0000015B8BE34AF0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000015B8BE34770, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000015B8BE34850, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000015B8BE34CB0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000015B8BE34690, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x0000015B8DB094A0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000015B8DB1EA20, 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) : {3835118} normal block at 0x0000015B8BE2E1C0, 8 bytes long.
 Data: <  ,&#140;[   > 00 00 2C 8C 5B 01 00 00 
{3834522} normal block at 0x0000015B8DB1DDC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000015B8BE2EDF0, 8 bytes long.
 Data: <&#176;&#214;&#225;&#139;[   > B0 D6 E1 8B 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000015B8BE30690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015B8BE25440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000015B8BE35010, 16 bytes long.
 Data: < a&#227;&#139;[           > 18 61 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B8BE35C90, 16 bytes long.
 Data: <&#240;`&#227;&#139;[           > F0 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015B8BE2F880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000015B8BE35BA0, 16 bytes long.
 Data: <&#200;`&#227;&#139;[           > C8 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B8BE35650, 16 bytes long.
 Data: <&#160;`&#227;&#139;[           > A0 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B8BE34E80, 16 bytes long.
 Data: <x`&#227;&#139;[           > 78 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B8BE35B50, 16 bytes long.
 Data: <P`&#227;&#139;[           > 50 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015B8BE349A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000015B8BE35D80, 16 bytes long.
 Data: <&#200;&#253;&#225;&#139;[           > C8 FD E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015B8BE2F820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000015B8BE34E30, 16 bytes long.
 Data: <&#160;&#253;&#225;&#139;[           > A0 FD E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015B8BE35B00, 16 bytes long.
 Data: <x&#253;&#225;&#139;[           > 78 FD E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B8BE35AB0, 16 bytes long.
 Data: <P&#253;&#225;&#139;[           > 50 FD E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015B8BE35380, 16 bytes long.
 Data: <(&#253;&#225;&#139;[           > 28 FD E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015B8BE354C0, 16 bytes long.
 Data: < &#253;&#225;&#139;[           > 00 FD E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B8BE351A0, 16 bytes long.
 Data: <&#216;&#252;&#225;&#139;[           > D8 FC E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015B8BE2F7C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000015B8BE35470, 16 bytes long.
 Data: <&#176;&#252;&#225;&#139;[           > B0 FC E1 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015B8BE1FCB0, 320 bytes long.
 Data: <pT&#227;&#139;[   &#192;&#247;&#226;&#139;[   > 70 54 E3 8B 5B 01 00 00 C0 F7 E2 8B 5B 01 00 00 
{269} normal block at 0x0000015B8BE355B0, 16 bytes long.
 Data: <0`&#227;&#139;[           > 30 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B8BE359C0, 16 bytes long.
 Data: < `&#227;&#139;[           > 08 60 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B8BE2FE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000015B8BE35A60, 16 bytes long.
 Data: <&#224;_&#227;&#139;[           > E0 5F E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B8BE2FCA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000015B8BE35970, 16 bytes long.
 Data: <(_&#227;&#139;[           > 28 5F E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015B8BE35C40, 16 bytes long.
 Data: < _&#227;&#139;[           > 00 5F E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B8BE35920, 16 bytes long.
 Data: <&#216;^&#227;&#139;[           > D8 5E E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015B8BE35790, 16 bytes long.
 Data: <&#176;^&#227;&#139;[           > B0 5E E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015B8BE35420, 16 bytes long.
 Data: < ^&#227;&#139;[           > 88 5E E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015B8BE352E0, 16 bytes long.
 Data: <`^&#227;&#139;[           > 60 5E E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015B8BE35600, 16 bytes long.
 Data: <&#224;G&#227;&#139;[           > E0 47 E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015B8BE347E0, 40 bytes long.
 Data: < V&#227;&#139;[   &#160;&#148;&#176; [   > 00 56 E3 8B 5B 01 00 00 A0 94 B0 8D 5B 01 00 00 
{255} normal block at 0x0000015B8BE35510, 16 bytes long.
 Data: <@^&#227;&#139;[           > 40 5E E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015B8BE356F0, 16 bytes long.
 Data: < ^&#227;&#139;[           > 18 5E E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015B8BE2F520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000015B8BE35560, 16 bytes long.
 Data: <&#240;]&#227;&#139;[           > F0 5D E3 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000015B8BE35DF0, 992 bytes long.
 Data: <`U&#227;&#139;[    &#245;&#226;&#139;[   > 60 55 E3 8B 5B 01 00 00 20 F5 E2 8B 5B 01 00 00 
{87} normal block at 0x0000015B8BE2FDC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000015B8BE2E670, 16 bytes long.
 Data: < ?&#226;&#139;[           > 20 3F E2 8B 5B 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000015B8BE23F20, 40 bytes long.
 Data: <p&#230;&#226;&#139;[   &#192;&#253;&#226;&#139;[   > 70 E6 E2 8B 5B 01 00 00 C0 FD E2 8B 5B 01 00 00 
{64} normal block at 0x0000015B8BE2ECB0, 16 bytes long.
 Data: < &#234;n9&#247;           > 80 EA 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015B8BE2E2B0, 16 bytes long.
 Data: <@&#233;n9&#247;           > 40 E9 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015B8BE2EA80, 16 bytes long.
 Data: <&#248;Wk9&#247;           > F8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015B8BE2EF80, 16 bytes long.
 Data: <&#216;Wk9&#247;           > D8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015B8BE2E490, 16 bytes long.
 Data: <P k9&#247;           > 50 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015B8BE2E530, 16 bytes long.
 Data: <0 k9&#247;           > 30 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015B8BE2EF30, 16 bytes long.
 Data: <&#224; k9&#247;           > E0 02 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015B8BE2EBC0, 16 bytes long.
 Data: <  k9&#247;           > 10 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015B8BE2E080, 16 bytes long.
 Data: <p k9&#247;           > 70 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015B8BE2EC10, 16 bytes long.
 Data: < &#192;i9&#247;           > 18 C0 69 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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