Task 38679834

Name test_993-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6641_0
Workunit 31621594
Created 26 Oct 2026, 21:56:41 UTC
Sent 26 Oct 2026, 21:56:47 UTC
Report deadline 31 Oct 2026, 21:56:47 UTC
Received 27 Oct 2026, 7:26:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654638
Run time 52 min 57 sec
CPU time 46 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,725.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.05 MB
Peak swap size 5.42 GB
Peak disk usage 3.98 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:33:42 (14720): wrapper (7.9.26016): starting
07:33:42 (14720): 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
07:33:44 (14720): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:33:44 (14720): 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\27\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\27\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
08:23:58 (14720): C:/Windows/system32/cmd.exe exited; CPU time 2814.390625
08:23:58 (14720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 71851013 bytes.
Dumping objects ->
{3835437} normal block at 0x0000027D3E8EAEF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x0000027D3E8EB200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000027D3E8EADA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x0000027D3E8C59D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000027D3E8C5A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x0000027D404F5670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835349} normal block at 0x0000027D3E8BE6A0, 8 bytes long.
 Data: <  &#225;>}   > 00 00 E1 3E 7D 02 00 00 
{3833967} normal block at 0x0000027D3E8BD8E0, 8 bytes long.
 Data: <&#240;PX@}   > F0 50 58 40 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027D3E8C1E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027D3E8B6960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000027D3E8C6950, 16 bytes long.
 Data: <8r&#140;>}           > 38 72 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027D3E8C6400, 16 bytes long.
 Data: < r&#140;>}           > 10 72 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027D3E8C04B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000027D3E8C5FF0, 16 bytes long.
 Data: <&#232;q&#140;>}           > E8 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027D3E8C60E0, 16 bytes long.
 Data: <&#192;q&#140;>}           > C0 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027D3E8C6900, 16 bytes long.
 Data: < q&#140;>}           > 98 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027D3E8C6B30, 16 bytes long.
 Data: <pq&#140;>}           > 70 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D3E8C5340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000027D3E8C6A40, 16 bytes long.
 Data: <X&#250;&#138;>}           > 58 FA 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D3E8C0630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000027D3E8C6E50, 16 bytes long.
 Data: <0&#250;&#138;>}           > 30 FA 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027D3E8C68B0, 16 bytes long.
 Data: < &#250;&#138;>}           > 08 FA 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027D3E8C6770, 16 bytes long.
 Data: <&#224;&#249;&#138;>}           > E0 F9 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D3E8C6630, 16 bytes long.
 Data: <&#184;&#249;&#138;>}           > B8 F9 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027D3E8C5FA0, 16 bytes long.
 Data: < &#249;&#138;>}           > 90 F9 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027D3E8C6860, 16 bytes long.
 Data: <h&#249;&#138;>}           > 68 F9 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D3E8C0150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000027D3E8C61D0, 16 bytes long.
 Data: <@&#249;&#138;>}           > 40 F9 8A 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D3E8AF940, 320 bytes long.
 Data: <&#208;a&#140;>}   P &#140;>}   > D0 61 8C 3E 7D 02 00 00 50 01 8C 3E 7D 02 00 00 
{279} normal block at 0x0000027D3E8C6220, 16 bytes long.
 Data: <Pq&#140;>}           > 50 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D3E8C6180, 16 bytes long.
 Data: <(q&#140;>}           > 28 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027D3E8C0330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000027D3E8C5F50, 16 bytes long.
 Data: < q&#140;>}           > 00 71 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D3E8C0270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000027D3E8C63B0, 16 bytes long.
 Data: <Hp&#140;>}           > 48 70 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D3E8C6310, 16 bytes long.
 Data: < p&#140;>}           > 20 70 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027D3E8C6C20, 16 bytes long.
 Data: <&#248;o&#140;>}           > F8 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D3E8C6CC0, 16 bytes long.
 Data: <&#208;o&#140;>}           > D0 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D3E8C6810, 16 bytes long.
 Data: <&#168;o&#140;>}           > A8 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D3E8C6720, 16 bytes long.
 Data: < o&#140;>}           > 80 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D3E8C6360, 16 bytes long.
 Data: < T&#140;>}           > 90 54 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027D3E8C5490, 40 bytes long.
 Data: <`c&#140;>}   pVO@}   > 60 63 8C 3E 7D 02 00 00 70 56 4F 40 7D 02 00 00 
{265} normal block at 0x0000027D3E8C67C0, 16 bytes long.
 Data: <`o&#140;>}           > 60 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D3E8C6680, 16 bytes long.
 Data: <8o&#140;>}           > 38 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027D3E8C05D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000027D3E8C6D60, 16 bytes long.
 Data: < o&#140;>}           > 10 6F 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D3E8C6F10, 992 bytes long.
 Data: <`m&#140;>}   &#208; &#140;>}   > 60 6D 8C 3E 7D 02 00 00 D0 05 8C 3E 7D 02 00 00 
{97} normal block at 0x0000027D3E8C0030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000027D3E8BE1A0, 16 bytes long.
 Data: <PV&#140;>}           > 50 56 8C 3E 7D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000027D3E8C5650, 40 bytes long.
 Data: <&#160;&#225;&#139;>}   0 &#140;>}   > A0 E1 8B 3E 7D 02 00 00 30 00 8C 3E 7D 02 00 00 
{74} normal block at 0x0000027D3E8BDCA0, 16 bytes long.
 Data: < &#234;mj&#247;           > 80 EA 6D 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027D3E8BE650, 16 bytes long.
 Data: <@&#233;mj&#247;           > 40 E9 6D 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027D3E8BDB10, 16 bytes long.
 Data: <&#248;Wjj&#247;           > F8 57 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027D3E8BDDE0, 16 bytes long.
 Data: <&#216;Wjj&#247;           > D8 57 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027D3E8BE380, 16 bytes long.
 Data: <P jj&#247;           > 50 04 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027D3E8BE330, 16 bytes long.
 Data: <0 jj&#247;           > 30 04 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027D3E8BE5B0, 16 bytes long.
 Data: <&#224; jj&#247;           > E0 02 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027D3E8BDD90, 16 bytes long.
 Data: <  jj&#247;           > 10 04 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027D3E8BE2E0, 16 bytes long.
 Data: <p jj&#247;           > 70 04 6A 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D3E8BDF70, 16 bytes long.
 Data: < &#192;hj&#247;           > 18 C0 68 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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