Task 38675472

Name test_688-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND5708_1
Workunit 31617418
Created 26 Oct 2026, 8:22:30 UTC
Sent 26 Oct 2026, 8:22:33 UTC
Report deadline 31 Oct 2026, 8:22:33 UTC
Received 26 Oct 2026, 10:20:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654843
Run time 49 min 9 sec
CPU time 40 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.39 MB
Peak swap size 1.56 GB
Peak disk usage 3.45 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:32:01 (7848): wrapper (7.9.26016): starting
11:32:01 (7848): 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
11:32:03 (7848): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:32:03 (7848): 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\1\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\1\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
12:18:35 (7848): C:/Windows/system32/cmd.exe exited; CPU time 2440.375000
12:18:35 (7848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 29968035 bytes.
Dumping objects ->
{3835229} normal block at 0x000001F7BCA72550, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001F7BCA724E0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001F7BCA72160, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001F7BCA72400, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001F7BCA71BB0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001F7BC9CB680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001F7BAE64A20, 160 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) : {3835140} normal block at 0x000001F7BAE360B0, 8 bytes long.
 Data: <  &#222;&#186;&#247;   > 00 00 DE BA F7 01 00 00 
{3834539} normal block at 0x000001F7BAE64DA0, 160 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 0x000001F7BAE35AC0, 8 bytes long.
 Data: < &#242;&#227;&#186;&#247;   > 10 F2 E3 BA F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F7BAE3F710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F7BAE2A0D0, 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 0x000001F7BAE40010, 16 bytes long.
 Data: <&#216;$&#228;&#186;&#247;           > D8 24 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7BAE40B50, 16 bytes long.
 Data: <&#176;$&#228;&#186;&#247;           > B0 24 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7BAE3BAE0, 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 0x000001F7BAE40830, 16 bytes long.
 Data: < $&#228;&#186;&#247;           > 88 24 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F7BAE407E0, 16 bytes long.
 Data: <`$&#228;&#186;&#247;           > 60 24 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F7BAE405B0, 16 bytes long.
 Data: <8$&#228;&#186;&#247;           > 38 24 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7BAE40560, 16 bytes long.
 Data: < $&#228;&#186;&#247;           > 10 24 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7BAE3A1D0, 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 0x000001F7BAE408D0, 16 bytes long.
 Data: <8Z&#226;&#186;&#247;           > 38 5A E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F7BAE3B420, 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 0x000001F7BAE40060, 16 bytes long.
 Data: < Z&#226;&#186;&#247;           > 10 5A E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F7BAE3FFC0, 16 bytes long.
 Data: <&#232;Y&#226;&#186;&#247;           > E8 59 E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7BAE409C0, 16 bytes long.
 Data: <&#192;Y&#226;&#186;&#247;           > C0 59 E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F7BAE406A0, 16 bytes long.
 Data: < Y&#226;&#186;&#247;           > 98 59 E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7BAE40790, 16 bytes long.
 Data: <pY&#226;&#186;&#247;           > 70 59 E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7BAE401F0, 16 bytes long.
 Data: <HY&#226;&#186;&#247;           > 48 59 E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7BAE3C260, 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 0x000001F7BAE40510, 16 bytes long.
 Data: < Y&#226;&#186;&#247;           > 20 59 E2 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F7BAE25920, 320 bytes long.
 Data: <  &#228;&#186;&#247;   `&#194;&#227;&#186;&#247;   > 10 05 E4 BA F7 01 00 00 60 C2 E3 BA F7 01 00 00 
{268} normal block at 0x000001F7BAE40970, 16 bytes long.
 Data: <&#240;#&#228;&#186;&#247;           > F0 23 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7BAE40CE0, 16 bytes long.
 Data: <&#200;#&#228;&#186;&#247;           > C8 23 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F7BAE3BDE0, 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 0x000001F7BAE401A0, 16 bytes long.
 Data: <&#160;#&#228;&#186;&#247;           > A0 23 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7BAE3C020, 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 0x000001F7BAE40650, 16 bytes long.
 Data: <&#232;"&#228;&#186;&#247;           > E8 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7BAE40470, 16 bytes long.
 Data: <&#192;"&#228;&#186;&#247;           > C0 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7BAE40420, 16 bytes long.
 Data: < "&#228;&#186;&#247;           > 98 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F7BAE40B00, 16 bytes long.
 Data: <p"&#228;&#186;&#247;           > 70 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7BAE40A60, 16 bytes long.
 Data: <H"&#228;&#186;&#247;           > 48 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F7BAE3FE30, 16 bytes long.
 Data: < "&#228;&#186;&#247;           > 20 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F7BAE403D0, 16 bytes long.
 Data: <@&#162;&#227;&#186;&#247;           > 40 A2 E3 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F7BAE3A240, 40 bytes long.
 Data: <&#208; &#228;&#186;&#247;    &#182;&#156;&#188;&#247;   > D0 03 E4 BA F7 01 00 00 80 B6 9C BC F7 01 00 00 
{254} normal block at 0x000001F7BAE40AB0, 16 bytes long.
 Data: < "&#228;&#186;&#247;           > 00 22 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F7BAE40150, 16 bytes long.
 Data: <&#216;!&#228;&#186;&#247;           > D8 21 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F7BAE3BF00, 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 0x000001F7BAE3FF70, 16 bytes long.
 Data: <&#176;!&#228;&#186;&#247;           > B0 21 E4 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F7BAE421B0, 992 bytes long.
 Data: <p&#255;&#227;&#186;&#247;    &#191;&#227;&#186;&#247;   > 70 FF E3 BA F7 01 00 00 00 BF E3 BA F7 01 00 00 
{86} normal block at 0x000001F7BAE3B900, 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 0x000001F7BAE35750, 16 bytes long.
 Data: <&#160;&#166;&#227;&#186;&#247;           > A0 A6 E3 BA F7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F7BAE3A6A0, 40 bytes long.
 Data: <PW&#227;&#186;&#247;    &#185;&#227;&#186;&#247;   > 50 57 E3 BA F7 01 00 00 00 B9 E3 BA F7 01 00 00 
{63} normal block at 0x000001F7BAE35CF0, 16 bytes long.
 Data: < &#234;&#137;&#239;&#247;           > 80 EA 89 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F7BAE36060, 16 bytes long.
 Data: <@&#233;&#137;&#239;&#247;           > 40 E9 89 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F7BAE35CA0, 16 bytes long.
 Data: <&#248;W&#134;&#239;&#247;           > F8 57 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F7BAE35C50, 16 bytes long.
 Data: <&#216;W&#134;&#239;&#247;           > D8 57 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F7BAE35E80, 16 bytes long.
 Data: <P &#134;&#239;&#247;           > 50 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F7BAE35E30, 16 bytes long.
 Data: <0 &#134;&#239;&#247;           > 30 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F7BAE35A20, 16 bytes long.
 Data: <&#224; &#134;&#239;&#247;           > E0 02 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F7BAE35610, 16 bytes long.
 Data: <  &#134;&#239;&#247;           > 10 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F7BAE36010, 16 bytes long.
 Data: <p &#134;&#239;&#247;           > 70 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F7BAE356B0, 16 bytes long.
 Data: < &#192;&#132;&#239;&#247;           > 18 C0 84 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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