Task 38666923

Name test_334-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9453_3
Workunit 31607987
Created 25 Oct 2026, 5:30:31 UTC
Sent 25 Oct 2026, 5:31:34 UTC
Report deadline 30 Oct 2026, 5:31:34 UTC
Received 25 Oct 2026, 10:15:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 4 hours 16 min 21 sec
CPU time 4 hours 16 min 21 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 10,072.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.23 MB
Peak swap size 3.76 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:00:01 (1544): wrapper (7.9.26016): starting
07:00:01 (1544): 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
07:00:02 (1544): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:00:02 (1544): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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
11:14:47 (1544): C:/Windows/system32/cmd.exe exited; CPU time 15381.921875
11:14:47 (1544): 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: 187301035 bytes.
Dumping objects ->
{3835241} normal block at 0x000001E495880B00, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001E495880BE0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001E495881190, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001E495881270, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001E495880CC0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001E495A031C0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001E495930B90, 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) : {3835152} normal block at 0x000001E493E681C0, 8 bytes long.
 Data: <  &#137;&#149;&#228;   > 00 00 89 95 E4 01 00 00 
{3834548} normal block at 0x000001E4959309D0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001E493E67B80, 8 bytes long.
 Data: < &#205;&#161;&#149;&#228;   > 80 CD A1 95 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E493E72FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E493E5B900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E493E74A70, 16 bytes long.
 Data: <XS&#231;&#147;&#228;           > 58 53 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E493E742A0, 16 bytes long.
 Data: <0S&#231;&#147;&#228;           > 30 53 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E493E6CBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E493E74250, 16 bytes long.
 Data: < S&#231;&#147;&#228;           > 08 53 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E493E74200, 16 bytes long.
 Data: <&#224;R&#231;&#147;&#228;           > E0 52 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E493E74070, 16 bytes long.
 Data: <&#184;R&#231;&#147;&#228;           > B8 52 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E493E74840, 16 bytes long.
 Data: < R&#231;&#147;&#228;           > 90 52 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E493E6EB30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E493E74750, 16 bytes long.
 Data: < b&#229;&#147;&#228;           > 98 62 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E493E6D4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E493E74160, 16 bytes long.
 Data: <pb&#229;&#147;&#228;           > 70 62 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E493E74110, 16 bytes long.
 Data: <Hb&#229;&#147;&#228;           > 48 62 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E493E74D40, 16 bytes long.
 Data: < b&#229;&#147;&#228;           > 20 62 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E493E746B0, 16 bytes long.
 Data: <&#248;a&#229;&#147;&#228;           > F8 61 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E493E74FC0, 16 bytes long.
 Data: <&#208;a&#229;&#147;&#228;           > D0 61 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E493E747F0, 16 bytes long.
 Data: <&#168;a&#229;&#147;&#228;           > A8 61 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E493E6D3B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E493E74700, 16 bytes long.
 Data: < a&#229;&#147;&#228;           > 80 61 E5 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E493E56180, 320 bytes long.
 Data: < G&#231;&#147;&#228;   &#176;&#211;&#230;&#147;&#228;   > 00 47 E7 93 E4 01 00 00 B0 D3 E6 93 E4 01 00 00 
{271} normal block at 0x000001E493E741B0, 16 bytes long.
 Data: <pR&#231;&#147;&#228;           > 70 52 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E493E74E30, 16 bytes long.
 Data: <HR&#231;&#147;&#228;           > 48 52 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E493E6D350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E493E74D90, 16 bytes long.
 Data: < R&#231;&#147;&#228;           > 20 52 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E493E6D5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E493E74570, 16 bytes long.
 Data: <hQ&#231;&#147;&#228;           > 68 51 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E493E74F70, 16 bytes long.
 Data: <@Q&#231;&#147;&#228;           > 40 51 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E493E74AC0, 16 bytes long.
 Data: < Q&#231;&#147;&#228;           > 18 51 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E493E740C0, 16 bytes long.
 Data: <&#240;P&#231;&#147;&#228;           > F0 50 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E493E74930, 16 bytes long.
 Data: <&#200;P&#231;&#147;&#228;           > C8 50 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E493E74CF0, 16 bytes long.
 Data: <&#160;P&#231;&#147;&#228;           > A0 50 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E493E74520, 16 bytes long.
 Data: <&#208;&#237;&#230;&#147;&#228;           > D0 ED E6 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E493E6EDD0, 40 bytes long.
 Data: < E&#231;&#147;&#228;   &#192;1&#160;&#149;&#228;   > 20 45 E7 93 E4 01 00 00 C0 31 A0 95 E4 01 00 00 
{257} normal block at 0x000001E493E74F20, 16 bytes long.
 Data: < P&#231;&#147;&#228;           > 80 50 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E493E74E80, 16 bytes long.
 Data: <XP&#231;&#147;&#228;           > 58 50 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E493E6D650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E493E743E0, 16 bytes long.
 Data: <0P&#231;&#147;&#228;           > 30 50 E7 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E493E75030, 992 bytes long.
 Data: <&#224;C&#231;&#147;&#228;   P&#214;&#230;&#147;&#228;   > E0 43 E7 93 E4 01 00 00 50 D6 E6 93 E4 01 00 00 
{89} normal block at 0x000001E493E6D110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E493E67D60, 16 bytes long.
 Data: <&#192;&#234;&#230;&#147;&#228;           > C0 EA E6 93 E4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E493E6EAC0, 40 bytes long.
 Data: <`}&#230;&#147;&#228;    &#209;&#230;&#147;&#228;   > 60 7D E6 93 E4 01 00 00 10 D1 E6 93 E4 01 00 00 
{66} normal block at 0x000001E493E683A0, 16 bytes long.
 Data: < &#234;&#238;&#224;&#247;           > 80 EA EE E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E493E68350, 16 bytes long.
 Data: <@&#233;&#238;&#224;&#247;           > 40 E9 EE E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E493E67EF0, 16 bytes long.
 Data: <&#248;W&#235;&#224;&#247;           > F8 57 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E493E67D10, 16 bytes long.
 Data: <&#216;W&#235;&#224;&#247;           > D8 57 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E493E67BD0, 16 bytes long.
 Data: <P &#235;&#224;&#247;           > 50 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E493E68490, 16 bytes long.
 Data: <0 &#235;&#224;&#247;           > 30 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E493E68710, 16 bytes long.
 Data: <&#224; &#235;&#224;&#247;           > E0 02 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E493E68850, 16 bytes long.
 Data: <  &#235;&#224;&#247;           > 10 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E493E686C0, 16 bytes long.
 Data: <p &#235;&#224;&#247;           > 70 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E493E68170, 16 bytes long.
 Data: < &#192;&#233;&#224;&#247;           > 18 C0 E9 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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