Task 38651142

Name test_963-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND7554_0
Workunit 31595578
Created 24 Oct 2026, 1:01:29 UTC
Sent 24 Oct 2026, 1:13:32 UTC
Report deadline 29 Oct 2026, 1:13:32 UTC
Received 24 Oct 2026, 1:53:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651905
Run time 30 min 40 sec
CPU time 24 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,624.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.85 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:23:36 (52208): wrapper (7.9.26016): starting
04:23:36 (52208): 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
04:23:37 (52208): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:23:37 (52208): 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
04:53:19 (52208): C:/Windows/system32/cmd.exe exited; CPU time 1482.343750
04:53:19 (52208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 25257623 bytes.
Dumping objects ->
{3835555} normal block at 0x000001E08C3E3B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001E08C3E4810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001E08A735810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835522} normal block at 0x000001E08A7357A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x000001E08A7356C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835480} normal block at 0x000001E08C358DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001E08C280AB0, 155 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) : {3835466} normal block at 0x000001E08A72DAB0, 8 bytes long.
 Data: <  &#200;&#138;&#224;   > 00 00 C8 8A E0 01 00 00 
{3834693} normal block at 0x000001E08C280E30, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E08A72DC90, 8 bytes long.
 Data: <&#240;&#186;u&#138;&#224;   > F0 BA 75 8A E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E08A7325B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E08A726BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E08A736360, 16 bytes long.
 Data: < ps&#138;&#224;           > 08 70 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E08A736400, 16 bytes long.
 Data: <&#224;os&#138;&#224;           > E0 6F 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E08A72FE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E08A7369F0, 16 bytes long.
 Data: <&#184;os&#138;&#224;           > B8 6F 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E08A736A40, 16 bytes long.
 Data: <&#144;os&#138;&#224;           > 90 6F 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E08A735EB0, 16 bytes long.
 Data: <hos&#138;&#224;           > 68 6F 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E08A735D70, 16 bytes long.
 Data: <@os&#138;&#224;           > 40 6F 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E08A735730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E08A736B80, 16 bytes long.
 Data: <8&#150;r&#138;&#224;           > 38 96 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E08A72FEA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E08A735D20, 16 bytes long.
 Data: < &#150;r&#138;&#224;           > 10 96 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E08A736C70, 16 bytes long.
 Data: <&#232;&#149;r&#138;&#224;           > E8 95 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E08A736130, 16 bytes long.
 Data: <&#192;&#149;r&#138;&#224;           > C0 95 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E08A736AE0, 16 bytes long.
 Data: < &#149;r&#138;&#224;           > 98 95 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E08A7369A0, 16 bytes long.
 Data: <p&#149;r&#138;&#224;           > 70 95 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E08A736180, 16 bytes long.
 Data: <H&#149;r&#138;&#224;           > 48 95 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E08A72FF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E08A736C20, 16 bytes long.
 Data: < &#149;r&#138;&#224;           > 20 95 72 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E08A729520, 320 bytes long.
 Data: < ls&#138;&#224;    &#255;r&#138;&#224;   > 20 6C 73 8A E0 01 00 00 00 FF 72 8A E0 01 00 00 
{276} normal block at 0x000001E08A736BD0, 16 bytes long.
 Data: < os&#138;&#224;           > 20 6F 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E08A736A90, 16 bytes long.
 Data: <&#248;ns&#138;&#224;           > F8 6E 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E08A730080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E08A736B30, 16 bytes long.
 Data: <&#208;ns&#138;&#224;           > D0 6E 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E08A7303E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E08A735E10, 16 bytes long.
 Data: < ns&#138;&#224;           > 18 6E 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E08A736270, 16 bytes long.
 Data: <&#240;ms&#138;&#224;           > F0 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E08A736450, 16 bytes long.
 Data: <&#200;ms&#138;&#224;           > C8 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E08A736040, 16 bytes long.
 Data: <&#160;ms&#138;&#224;           > A0 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E08A735FF0, 16 bytes long.
 Data: <xms&#138;&#224;           > 78 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E08A735FA0, 16 bytes long.
 Data: <Pms&#138;&#224;           > 50 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E08A735DC0, 16 bytes long.
 Data: <@Ss&#138;&#224;           > 40 53 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E08A735340, 40 bytes long.
 Data: <&#192;]s&#138;&#224;   &#192;&#141;5&#140;&#224;   > C0 5D 73 8A E0 01 00 00 C0 8D 35 8C E0 01 00 00 
{262} normal block at 0x000001E08A7361D0, 16 bytes long.
 Data: <0ms&#138;&#224;           > 30 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E08A7363B0, 16 bytes long.
 Data: < ms&#138;&#224;           > 08 6D 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E08A730920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E08A736950, 16 bytes long.
 Data: <&#224;ls&#138;&#224;           > E0 6C 73 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E08A736CE0, 992 bytes long.
 Data: <Pis&#138;&#224;    	s&#138;&#224;   > 50 69 73 8A E0 01 00 00 20 09 73 8A E0 01 00 00 
{94} normal block at 0x000001E08A72FAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E08A72E3C0, 16 bytes long.
 Data: < &#216;q&#138;&#224;           > 20 D8 71 8A E0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E08A71D820, 40 bytes long.
 Data: <&#192;&#227;r&#138;&#224;   &#224;&#250;r&#138;&#224;   > C0 E3 72 8A E0 01 00 00 E0 FA 72 8A E0 01 00 00 
{71} normal block at 0x000001E08A72E640, 16 bytes long.
 Data: <&#128;&#234;/#&#247;           > 80 EA 2F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E08A72DCE0, 16 bytes long.
 Data: <@&#233;/#&#247;           > 40 E9 2F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E08A72DBA0, 16 bytes long.
 Data: <&#248;W,#&#247;           > F8 57 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E08A72E460, 16 bytes long.
 Data: <&#216;W,#&#247;           > D8 57 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E08A72DFB0, 16 bytes long.
 Data: <P ,#&#247;           > 50 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E08A72E6E0, 16 bytes long.
 Data: <0 ,#&#247;           > 30 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E08A72E5F0, 16 bytes long.
 Data: <&#224; ,#&#247;           > E0 02 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E08A72DC40, 16 bytes long.
 Data: <  ,#&#247;           > 10 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E08A72DF60, 16 bytes long.
 Data: <p ,#&#247;           > 70 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E08A72E1E0, 16 bytes long.
 Data: < &#192;*#&#247;           > 18 C0 2A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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