Task 38687382

Name test_781-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND0452_0
Workunit 31628773
Created 28 Oct 2026, 7:29:41 UTC
Sent 28 Oct 2026, 7:29:45 UTC
Report deadline 2 Nov 2026, 7:29:45 UTC
Received 28 Oct 2026, 8:47:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 3 min 1 sec
CPU time 59 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.57 MB
Peak swap size 9.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:45:24 (42276): wrapper (7.9.26016): starting
00:45:24 (42276): 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
00:45:26 (42276): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:45:26 (42276): 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
01:46:32 (42276): C:/Windows/system32/cmd.exe exited; CPU time 3569.625000
01:46:32 (42276): 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: 74657865 bytes.
Dumping objects ->
{3835195} normal block at 0x0000018E333F0530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000018E333F0B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000018E333F07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000018E333A4CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000018E333A4D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000018E35127F80, 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) : {3835107} normal block at 0x0000018E3339F0A0, 8 bytes long.
 Data: <  33&#142;   > 00 00 33 33 8E 01 00 00 
{3833957} normal block at 0x0000018E3339EE70, 8 bytes long.
 Data: <&#240;8 5&#142;   > F0 38 18 35 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018E333A0E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018E33396550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018E333A6760, 16 bytes long.
 Data: <&#200;V:3&#142;           > C8 56 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018E333A6350, 16 bytes long.
 Data: <&#160;V:3&#142;           > A0 56 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018E3339FEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018E333A6490, 16 bytes long.
 Data: <xV:3&#142;           > 78 56 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018E333A5C20, 16 bytes long.
 Data: <PV:3&#142;           > 50 56 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E333A62B0, 16 bytes long.
 Data: <(V:3&#142;           > 28 56 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018E333A65D0, 16 bytes long.
 Data: < V:3&#142;           > 00 56 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018E333A46A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018E333A66C0, 16 bytes long.
 Data: <&#232; 93&#142;           > E8 8F 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018E333A01E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018E333A5FE0, 16 bytes long.
 Data: <&#192; 93&#142;           > C0 8F 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E333A5BD0, 16 bytes long.
 Data: <  93&#142;           > 98 8F 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E333A6210, 16 bytes long.
 Data: <p 93&#142;           > 70 8F 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018E333A6580, 16 bytes long.
 Data: <H 93&#142;           > 48 8F 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E333A5950, 16 bytes long.
 Data: <  93&#142;           > 20 8F 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018E333A6670, 16 bytes long.
 Data: <&#248;&#142;93&#142;           > F8 8E 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E3339FFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000018E333A6170, 16 bytes long.
 Data: <&#208;&#142;93&#142;           > D0 8E 39 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E33398ED0, 320 bytes long.
 Data: <pa:3&#142;   &#160;&#255;93&#142;   > 70 61 3A 33 8E 01 00 00 A0 FF 39 33 8E 01 00 00 
{274} normal block at 0x0000018E333A6260, 16 bytes long.
 Data: <&#224;U:3&#142;           > E0 55 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018E333A5C70, 16 bytes long.
 Data: <&#184;U:3&#142;           > B8 55 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018E3339FAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018E333A58B0, 16 bytes long.
 Data: < U:3&#142;           > 90 55 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E333A00C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018E333A61C0, 16 bytes long.
 Data: <&#216;T:3&#142;           > D8 54 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E333A5A90, 16 bytes long.
 Data: <&#176;T:3&#142;           > B0 54 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018E333A6710, 16 bytes long.
 Data: < T:3&#142;           > 88 54 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E333A63A0, 16 bytes long.
 Data: <`T:3&#142;           > 60 54 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018E333A5E50, 16 bytes long.
 Data: <8T:3&#142;           > 38 54 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E3339F140, 16 bytes long.
 Data: < T:3&#142;           > 10 54 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018E3339F0F0, 16 bytes long.
 Data: <&#208;H:3&#142;           > D0 48 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E333A48D0, 40 bytes long.
 Data: <&#240;&#240;93&#142;      5&#142;   > F0 F0 39 33 8E 01 00 00 80 7F 12 35 8E 01 00 00 
{260} normal block at 0x0000018E3339EE20, 16 bytes long.
 Data: <&#240;S:3&#142;           > F0 53 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018E3339EC40, 16 bytes long.
 Data: <&#200;S:3&#142;           > C8 53 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018E3339F9A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018E3339ECE0, 16 bytes long.
 Data: <&#160;S:3&#142;           > A0 53 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018E333A53A0, 992 bytes long.
 Data: <&#224;&#236;93&#142;   &#160;&#249;93&#142;   > E0 EC 39 33 8E 01 00 00 A0 F9 39 33 8E 01 00 00 
{92} normal block at 0x0000018E3339F820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018E3339F410, 16 bytes long.
 Data: < G:3&#142;           > 80 47 3A 33 8E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018E333A4780, 40 bytes long.
 Data: < &#244;93&#142;    &#248;93&#142;   > 10 F4 39 33 8E 01 00 00 20 F8 39 33 8E 01 00 00 
{69} normal block at 0x0000018E3339F640, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018E3339E790, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018E3339EA10, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E3339F370, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E3339EDD0, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E3339F1E0, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E3339E970, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E3339EA60, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018E3339ED80, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018E3339F3C0, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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