Task 38673682

Name test_550-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND1430_0
Workunit 31615747
Created 26 Oct 2026, 3:07:20 UTC
Sent 26 Oct 2026, 3:07:24 UTC
Report deadline 31 Oct 2026, 3:07:24 UTC
Received 26 Oct 2026, 5:50:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 51 sec
CPU time 39 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.24 MB
Peak swap size 11.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:08:22 (20424): wrapper (7.9.26016): starting
07:08:22 (20424): 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
07:08:24 (20424): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:08:24 (20424): 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 'E:\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 'E:\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
07:48:31 (20424): C:/Windows/system32/cmd.exe exited; CPU time 2376.250000
07:48:31 (20424): 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: 35766325 bytes.
Dumping objects ->
{3835234} normal block at 0x000001C1F7276740, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001C1F7276B30, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001C1F7277460, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000001C1F7276F20, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001C1F7277620, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000001C1F721B7C0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000001C1F56FE440, 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) : {3835145} normal block at 0x000001C1F5616230, 8 bytes long.
 Data: <   &#247;&#193;   > 00 00 04 F7 C1 01 00 00 
{3834544} normal block at 0x000001C1F56FE1A0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001C1F56163C0, 8 bytes long.
 Data: <&#192;&#195;g&#245;&#193;   > C0 C3 67 F5 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C1F561FDE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C1F560A750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001C1F5621D20, 16 bytes long.
 Data: <h5b&#245;&#193;           > 68 35 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C1F5620F60, 16 bytes long.
 Data: <@5b&#245;&#193;           > 40 35 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C1F561CE00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001C1F5621C80, 16 bytes long.
 Data: < 5b&#245;&#193;           > 18 35 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C1F5621B90, 16 bytes long.
 Data: <&#240;4b&#245;&#193;           > F0 34 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C1F5621500, 16 bytes long.
 Data: <&#200;4b&#245;&#193;           > C8 34 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C1F5621B40, 16 bytes long.
 Data: <&#160;4b&#245;&#193;           > A0 34 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C1F561B2C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001C1F5621460, 16 bytes long.
 Data: <&#232;&#192;a&#245;&#193;           > E8 C0 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C1F561CA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001C1F5621640, 16 bytes long.
 Data: <&#192;&#192;a&#245;&#193;           > C0 C0 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C1F5621A50, 16 bytes long.
 Data: < &#192;a&#245;&#193;           > 98 C0 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C1F5621AA0, 16 bytes long.
 Data: <p&#192;a&#245;&#193;           > 70 C0 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C1F5621A00, 16 bytes long.
 Data: <H&#192;a&#245;&#193;           > 48 C0 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C1F56217D0, 16 bytes long.
 Data: < &#192;a&#245;&#193;           > 20 C0 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1F56213C0, 16 bytes long.
 Data: <&#248;&#191;a&#245;&#193;           > F8 BF 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C1F561C8C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001C1F5621370, 16 bytes long.
 Data: <&#208;&#191;a&#245;&#193;           > D0 BF 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C1F561BFD0, 320 bytes long.
 Data: <p b&#245;&#193;   &#192;&#200;a&#245;&#193;   > 70 13 62 F5 C1 01 00 00 C0 C8 61 F5 C1 01 00 00 
{269} normal block at 0x000001C1F5621320, 16 bytes long.
 Data: < 4b&#245;&#193;           > 80 34 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C1F5621000, 16 bytes long.
 Data: <X4b&#245;&#193;           > 58 34 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1F561C920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001C1F5620EC0, 16 bytes long.
 Data: <04b&#245;&#193;           > 30 34 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C1F561CC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001C1F5621960, 16 bytes long.
 Data: <x3b&#245;&#193;           > 78 33 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C1F5621280, 16 bytes long.
 Data: <P3b&#245;&#193;           > 50 33 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C1F5621910, 16 bytes long.
 Data: <(3b&#245;&#193;           > 28 33 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C1F56218C0, 16 bytes long.
 Data: < 3b&#245;&#193;           > 00 33 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C1F5621410, 16 bytes long.
 Data: <&#216;2b&#245;&#193;           > D8 32 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C1F5621C30, 16 bytes long.
 Data: <&#176;2b&#245;&#193;           > B0 32 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C1F5621730, 16 bytes long.
 Data: < &#180;a&#245;&#193;           > 80 B4 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C1F561B480, 40 bytes long.
 Data: <0 b&#245;&#193;   &#192;&#183;!&#247;&#193;   > 30 17 62 F5 C1 01 00 00 C0 B7 21 F7 C1 01 00 00 
{255} normal block at 0x000001C1F5621870, 16 bytes long.
 Data: < 2b&#245;&#193;           > 90 32 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C1F5621AF0, 16 bytes long.
 Data: <h2b&#245;&#193;           > 68 32 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C1F561C860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001C1F5621BE0, 16 bytes long.
 Data: <@2b&#245;&#193;           > 40 32 62 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C1F5623240, 992 bytes long.
 Data: <&#224; b&#245;&#193;   `&#200;a&#245;&#193;   > E0 1B 62 F5 C1 01 00 00 60 C8 61 F5 C1 01 00 00 
{87} normal block at 0x000001C1F561D1C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001C1F56161E0, 16 bytes long.
 Data: <p&#177;a&#245;&#193;           > 70 B1 61 F5 C1 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001C1F561B170, 40 bytes long.
 Data: <&#224;aa&#245;&#193;   &#192;&#209;a&#245;&#193;   > E0 61 61 F5 C1 01 00 00 C0 D1 61 F5 C1 01 00 00 
{64} normal block at 0x000001C1F5616780, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C1F5616140, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C1F5616A00, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C1F5616500, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C1F5617040, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C1F5616C80, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C1F5616FF0, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C1F5616640, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C1F5617090, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C1F5616F00, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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