Task 38689713

Name test_457-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND3785_0
Workunit 31630946
Created 28 Oct 2026, 23:01:26 UTC
Sent 28 Oct 2026, 23:01:38 UTC
Report deadline 2 Nov 2026, 23:01:38 UTC
Received 29 Oct 2026, 0:50:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 48 min
CPU time 1 hours 44 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.47 MB
Peak swap size 6.72 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:05:04 (17528): wrapper (7.9.26016): starting
19:05:04 (17528): 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
19:05:09 (17528): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:05:09 (17528): 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\9\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\9\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
20:50:16 (17528): C:/Windows/system32/cmd.exe exited; CPU time 6282.390625
20:50:16 (17528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 78382955 bytes.
Dumping objects ->
{3835209} normal block at 0x000001B92B917960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001B92B9183E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001B92B918300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x000001B92B9179D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001B92B918220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x000001B92D48D110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x000001B92D4EF860, 102 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) : {3835120} normal block at 0x000001B92B8E7710, 8 bytes long.
 Data: <  &#140;+&#185;   > 00 00 8C 2B B9 01 00 00 
{3834523} normal block at 0x000001B92D4EF020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001B92B8E72B0, 8 bytes long.
 Data: <&#240;wW-&#185;   > F0 77 57 2D B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B92B8F3550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B92B8D5C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001B92B8F5120, 16 bytes long.
 Data: <HV +&#185;           > 48 56 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B92B8F4FE0, 16 bytes long.
 Data: < V +&#185;           > 20 56 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B92B8EDBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001B92B8F5080, 16 bytes long.
 Data: <&#248;U +&#185;           > F8 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B92B8F4D60, 16 bytes long.
 Data: <&#208;U +&#185;           > D0 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B92B8F43B0, 16 bytes long.
 Data: <&#168;U +&#185;           > A8 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B92B8F4360, 16 bytes long.
 Data: < U +&#185;           > 80 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B92B8EC180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001B92B8F4F90, 16 bytes long.
 Data: <&#232;&#206;&#142;+&#185;           > E8 CE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B92B8ED410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001B92B8F4CC0, 16 bytes long.
 Data: <&#192;&#206;&#142;+&#185;           > C0 CE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B92B8F49F0, 16 bytes long.
 Data: < &#206;&#142;+&#185;           > 98 CE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B92B8F44A0, 16 bytes long.
 Data: <p&#206;&#142;+&#185;           > 70 CE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B92B8F48B0, 16 bytes long.
 Data: <H&#206;&#142;+&#185;           > 48 CE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B92B8F46D0, 16 bytes long.
 Data: < &#206;&#142;+&#185;           > 20 CE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B92B8F4EF0, 16 bytes long.
 Data: <&#248;&#205;&#142;+&#185;           > F8 CD 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B92B8ED5F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001B92B8F51C0, 16 bytes long.
 Data: <&#208;&#205;&#142;+&#185;           > D0 CD 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B92B8ECDD0, 320 bytes long.
 Data: <&#192;Q +&#185;   &#240;&#213;&#142;+&#185;   > C0 51 8F 2B B9 01 00 00 F0 D5 8E 2B B9 01 00 00 
{268} normal block at 0x000001B92B8F49A0, 16 bytes long.
 Data: <`U +&#185;           > 60 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B92B8F4E00, 16 bytes long.
 Data: <8U +&#185;           > 38 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B92B8ED170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001B92B8F4AE0, 16 bytes long.
 Data: < U +&#185;           > 10 55 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B92B8ED830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001B92B8F50D0, 16 bytes long.
 Data: <XT +&#185;           > 58 54 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B92B8F5030, 16 bytes long.
 Data: <0T +&#185;           > 30 54 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B92B8F52B0, 16 bytes long.
 Data: < T +&#185;           > 08 54 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B92B8F4900, 16 bytes long.
 Data: <&#224;S +&#185;           > E0 53 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B92B8F5260, 16 bytes long.
 Data: <&#184;S +&#185;           > B8 53 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B92B8F4950, 16 bytes long.
 Data: < S +&#185;           > 90 53 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B92B8F5210, 16 bytes long.
 Data: <&#160;&#192;&#142;+&#185;           > A0 C0 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B92B8EC0A0, 40 bytes long.
 Data: < R +&#185;    &#209;H-&#185;   > 10 52 8F 2B B9 01 00 00 10 D1 48 2D B9 01 00 00 
{254} normal block at 0x000001B92B8F4EA0, 16 bytes long.
 Data: <pS +&#185;           > 70 53 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B92B8F4F40, 16 bytes long.
 Data: <HS +&#185;           > 48 53 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B92B8EDA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001B92B8F4B80, 16 bytes long.
 Data: < S +&#185;           > 20 53 8F 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B92B8F5320, 992 bytes long.
 Data: < K +&#185;   p&#218;&#142;+&#185;   > 80 4B 8F 2B B9 01 00 00 70 DA 8E 2B B9 01 00 00 
{86} normal block at 0x000001B92B8ED3B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001B92B8E7260, 16 bytes long.
 Data: < &#190;&#142;+&#185;           > 00 BE 8E 2B B9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B92B8EBE00, 40 bytes long.
 Data: <`r&#142;+&#185;   &#176;&#211;&#142;+&#185;   > 60 72 8E 2B B9 01 00 00 B0 D3 8E 2B B9 01 00 00 
{63} normal block at 0x000001B92B8E7670, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B92B8E76C0, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B92B8E7B20, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B92B8E78A0, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B92B8E7D00, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B92B8E7760, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B92B8E7C60, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B92B8E75D0, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B92B8E7DF0, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B92B8E7490, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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