Task 38660930

Name test_1252-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4226_1
Workunit 31602705
Created 24 Oct 2026, 14:57:27 UTC
Sent 24 Oct 2026, 17:25:19 UTC
Report deadline 29 Oct 2026, 17:25:19 UTC
Received 24 Oct 2026, 18:20:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650591
Run time 21 min 4 sec
CPU time 20 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.94 MB
Peak swap size 12.95 GB
Peak disk usage 3.44 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:31:16 (6552): wrapper (7.9.26016): starting
19:31:16 (6552): 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
19:31:17 (6552): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:31:17 (6552): 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 'G:\BOINC\DATA\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 'G:\BOINC\DATA\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
19:51:29 (6552): C:/Windows/system32/cmd.exe exited; CPU time 1200.500000
19:51:29 (6552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 18844359 bytes.
Dumping objects ->
{3835187} normal block at 0x000002B62D0E61D0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835176} normal block at 0x000002B62EE10070, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835165} normal block at 0x000002B62EE0F890, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835154} normal block at 0x000002B62EE10CD0, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835143} normal block at 0x000002B62EE10970, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835112} normal block at 0x000002B62D0E67F0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835099} normal block at 0x000002B62D0DD6E0, 8 bytes long.
 Data: <   -&#182;   > 00 00 0A 2D B6 02 00 00 
{3833951} normal block at 0x000002B62D0DD370, 8 bytes long.
 Data: < &#234; -&#182;   > 00 EA 1B 2D B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002B62D0E14B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B62D0D6030, 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 0x000002B62D0E5300, 16 bytes long.
 Data: <&#168;_ -&#182;           > A8 5F 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B62D0E5A80, 16 bytes long.
 Data: < _ -&#182;           > 80 5F 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B62D0DEC00, 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 0x000002B62D0E4E00, 16 bytes long.
 Data: <X_ -&#182;           > 58 5F 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B62D0E52B0, 16 bytes long.
 Data: <0_ -&#182;           > 30 5F 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B62D0E5B70, 16 bytes long.
 Data: < _ -&#182;           > 08 5F 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B62D0E5670, 16 bytes long.
 Data: <&#224;^ -&#182;           > E0 5E 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B62D0E64E0, 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 0x000002B62D0E5620, 16 bytes long.
 Data: <&#232;&#142; -&#182;           > E8 8E 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B62D0DF4A0, 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 0x000002B62D0E55D0, 16 bytes long.
 Data: <&#192;&#142; -&#182;           > C0 8E 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B62D0E5030, 16 bytes long.
 Data: < &#142; -&#182;           > 98 8E 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B62D0E5260, 16 bytes long.
 Data: <p&#142; -&#182;           > 70 8E 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B62D0E4CC0, 16 bytes long.
 Data: <H&#142; -&#182;           > 48 8E 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B62D0E56C0, 16 bytes long.
 Data: < &#142; -&#182;           > 20 8E 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B62D0E5760, 16 bytes long.
 Data: <&#248;&#141; -&#182;           > F8 8D 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B62D0DF800, 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 0x000002B62D0E4DB0, 16 bytes long.
 Data: <&#208;&#141; -&#182;           > D0 8D 0D 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B62D0D8DD0, 320 bytes long.
 Data: <&#176;M -&#182;    &#248; -&#182;   > B0 4D 0E 2D B6 02 00 00 00 F8 0D 2D B6 02 00 00 
{271} normal block at 0x000002B62D0E4F90, 16 bytes long.
 Data: <&#192;^ -&#182;           > C0 5E 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B62D0E5990, 16 bytes long.
 Data: < ^ -&#182;           > 98 5E 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B62D0DEBA0, 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 0x000002B62D0E4D10, 16 bytes long.
 Data: <p^ -&#182;           > 70 5E 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B62D0DFA40, 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 0x000002B62D0E5BC0, 16 bytes long.
 Data: <&#184;] -&#182;           > B8 5D 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B62D0E4FE0, 16 bytes long.
 Data: < ] -&#182;           > 90 5D 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B62D0E4F40, 16 bytes long.
 Data: <h] -&#182;           > 68 5D 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B62D0E51C0, 16 bytes long.
 Data: <@] -&#182;           > 40 5D 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B62D0E4D60, 16 bytes long.
 Data: < ] -&#182;           > 18 5D 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B62D0E4EF0, 16 bytes long.
 Data: <&#240;\ -&#182;           > F0 5C 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B62D0E59E0, 16 bytes long.
 Data: <0&#203; -&#182;           > 30 CB 0C 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B62D0CCB30, 40 bytes long.
 Data: <&#224;Y -&#182;   &#240;g -&#182;   > E0 59 0E 2D B6 02 00 00 F0 67 0E 2D B6 02 00 00 
{257} normal block at 0x000002B62D0E5170, 16 bytes long.
 Data: <&#208;\ -&#182;           > D0 5C 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B62D0E5A30, 16 bytes long.
 Data: <&#168;\ -&#182;           > A8 5C 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B62D0DF8C0, 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 0x000002B62D0E58A0, 16 bytes long.
 Data: < \ -&#182;           > 80 5C 0E 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B62D0E5C80, 992 bytes long.
 Data: <&#160;X -&#182;   &#192;&#248; -&#182;   > A0 58 0E 2D B6 02 00 00 C0 F8 0D 2D B6 02 00 00 
{89} normal block at 0x000002B62D0DF3E0, 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 0x000002B62D0DD7D0, 16 bytes long.
 Data: < &#225; -&#182;           > 00 E1 0C 2D B6 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002B62D0CE100, 40 bytes long.
 Data: <&#208;&#215; -&#182;   &#224;&#243; -&#182;   > D0 D7 0D 2D B6 02 00 00 E0 F3 0D 2D B6 02 00 00 
{66} normal block at 0x000002B62D0DDBE0, 16 bytes long.
 Data: < &#234;&#175;&#199;&#247;           > 80 EA AF C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B62D0DD9B0, 16 bytes long.
 Data: <@&#233;&#175;&#199;&#247;           > 40 E9 AF C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B62D0DD910, 16 bytes long.
 Data: <&#248;W&#172;&#199;&#247;           > F8 57 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B62D0DD3C0, 16 bytes long.
 Data: <&#216;W&#172;&#199;&#247;           > D8 57 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B62D0DD5F0, 16 bytes long.
 Data: <P &#172;&#199;&#247;           > 50 04 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B62D0DDB40, 16 bytes long.
 Data: <0 &#172;&#199;&#247;           > 30 04 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B62D0DD8C0, 16 bytes long.
 Data: <&#224; &#172;&#199;&#247;           > E0 02 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B62D0DDB90, 16 bytes long.
 Data: <  &#172;&#199;&#247;           > 10 04 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B62D0DDE10, 16 bytes long.
 Data: <p &#172;&#199;&#247;           > 70 04 AC C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B62D0DD870, 16 bytes long.
 Data: < &#192;&#170;&#199;&#247;           > 18 C0 AA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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