Task 38659644

Name test_1601-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7977_0
Workunit 31603186
Created 24 Oct 2026, 13:32:26 UTC
Sent 24 Oct 2026, 16:02:43 UTC
Report deadline 29 Oct 2026, 16:02:43 UTC
Received 24 Oct 2026, 16:25:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648286
Run time 20 min 8 sec
CPU time 19 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.08 MB
Peak swap size 7.01 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:04:06 (6740): wrapper (7.9.26016): starting
18:04:06 (6740): 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
18:04:08 (6740): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:04:08 (6740): 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
18:23:03 (6740): C:/Windows/system32/cmd.exe exited; CPU time 1158.015625
18:23:03 (6740): 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: 13632591 bytes.
Dumping objects ->
{3835261} normal block at 0x000001462DD99730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001462DD996C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001462DD99030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000001462DD99260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001462DD998F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000001462F988390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001462F9E5B30, 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) : {3835172} normal block at 0x000001462DD6F330, 8 bytes long.
 Data: <  v/F   > 00 00 76 2F 46 01 00 00 
{3834575} normal block at 0x000001462F9E5DD0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001462DD6F5B0, 8 bytes long.
 Data: <`>&#158;/F   > 60 3E 9E 2F 46 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001462DD721D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001462DD663A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001462DD75650, 16 bytes long.
 Data: <Hh&#215;-F           > 48 68 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001462DD75BA0, 16 bytes long.
 Data: < h&#215;-F           > 20 68 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001462DD6D8E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001462DD75970, 16 bytes long.
 Data: <&#248;g&#215;-F           > F8 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001462DD75D30, 16 bytes long.
 Data: <&#208;g&#215;-F           > D0 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001462DD75C90, 16 bytes long.
 Data: <&#168;g&#215;-F           > A8 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001462DD75F10, 16 bytes long.
 Data: < g&#215;-F           > 80 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001462DD6FD10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001462DD755B0, 16 bytes long.
 Data: <x&#245;&#213;-F           > 78 F5 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001462DD6D700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001462DD761E0, 16 bytes long.
 Data: <P&#245;&#213;-F           > 50 F5 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001462DD75560, 16 bytes long.
 Data: <(&#245;&#213;-F           > 28 F5 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001462DD76190, 16 bytes long.
 Data: < &#245;&#213;-F           > 00 F5 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001462DD75880, 16 bytes long.
 Data: <&#216;&#244;&#213;-F           > D8 F4 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001462DD76280, 16 bytes long.
 Data: <&#176;&#244;&#213;-F           > B0 F4 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001462DD75790, 16 bytes long.
 Data: < &#244;&#213;-F           > 88 F4 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001462DD6D400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001462DD75A10, 16 bytes long.
 Data: <`&#244;&#213;-F           > 60 F4 D5 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001462DD5F460, 320 bytes long.
 Data: < Z&#215;-F    &#212;&#214;-F   > 10 5A D7 2D 46 01 00 00 00 D4 D6 2D 46 01 00 00 
{286} normal block at 0x000001462DD76320, 16 bytes long.
 Data: <`g&#215;-F           > 60 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001462DD75E20, 16 bytes long.
 Data: <8g&#215;-F           > 38 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001462DD6DA00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001462DD760F0, 16 bytes long.
 Data: < g&#215;-F           > 10 67 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001462DD6D6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001462DD75830, 16 bytes long.
 Data: <Xf&#215;-F           > 58 66 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001462DD75600, 16 bytes long.
 Data: <0f&#215;-F           > 30 66 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001462DD76460, 16 bytes long.
 Data: < f&#215;-F           > 08 66 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001462DD756A0, 16 bytes long.
 Data: <&#224;e&#215;-F           > E0 65 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001462DD75EC0, 16 bytes long.
 Data: <&#184;e&#215;-F           > B8 65 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001462DD76230, 16 bytes long.
 Data: < e&#215;-F           > 90 65 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001462DD75E70, 16 bytes long.
 Data: <0&#252;&#214;-F           > 30 FC D6 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001462DD6FC30, 40 bytes long.
 Data: <p^&#215;-F    &#131; /F   > 70 5E D7 2D 46 01 00 00 90 83 98 2F 46 01 00 00 
{272} normal block at 0x000001462DD75A60, 16 bytes long.
 Data: <pe&#215;-F           > 70 65 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001462DD76140, 16 bytes long.
 Data: <He&#215;-F           > 48 65 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001462DD6D460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001462DD75B50, 16 bytes long.
 Data: < e&#215;-F           > 20 65 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001462DD76520, 992 bytes long.
 Data: <P[&#215;-F   `&#212;&#214;-F   > 50 5B D7 2D 46 01 00 00 60 D4 D6 2D 46 01 00 00 
{104} normal block at 0x000001462DD6DD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001462DD6ED90, 16 bytes long.
 Data: <P &#215;-F           > 50 02 D7 2D 46 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001462DD70250, 40 bytes long.
 Data: < &#237;&#214;-F   `&#221;&#214;-F   > 90 ED D6 2D 46 01 00 00 60 DD D6 2D 46 01 00 00 
{81} normal block at 0x000001462DD6F290, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0C 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001462DD6F790, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0C 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001462DD6F560, 16 bytes long.
 Data: <&#248;W	 &#247;           > F8 57 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001462DD6EED0, 16 bytes long.
 Data: <&#216;W	 &#247;           > D8 57 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001462DD6F0B0, 16 bytes long.
 Data: <P 	 &#247;           > 50 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001462DD6F6F0, 16 bytes long.
 Data: <0 	 &#247;           > 30 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001462DD6FAB0, 16 bytes long.
 Data: <&#224; 	 &#247;           > E0 02 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001462DD6F010, 16 bytes long.
 Data: <  	 &#247;           > 10 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001462DD6ED40, 16 bytes long.
 Data: <p 	 &#247;           > 70 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001462DD6EE30, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 07 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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