Task 38657722

Name test_113-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND3955_1
Workunit 31600955
Created 24 Oct 2026, 11:57:21 UTC
Sent 24 Oct 2026, 12:23:25 UTC
Report deadline 29 Oct 2026, 12:23:25 UTC
Received 24 Oct 2026, 14:36:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 14 sec
CPU time 30 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.66 MB
Peak swap size 2.39 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:02:02 (9060): wrapper (7.9.26016): starting
17:02:02 (9060): 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
17:02:04 (9060): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:02:04 (9060): 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 'G:\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 'G:\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
17:34:34 (9060): C:/Windows/system32/cmd.exe exited; CPU time 1813.875000
17:34:34 (9060): 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: 21883381 bytes.
Dumping objects ->
{3835451} normal block at 0x000001CF56985CE0, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001CF56985490, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001CF56985C70, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000001CF569859D0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000001CF56985810, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000001CF58541950, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001CF585A1010, 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) : {3835362} normal block at 0x000001CF56956AA0, 8 bytes long.
 Data: <  &#145;V&#207;   > 00 00 91 56 CF 01 00 00 
{3834641} normal block at 0x000001CF585A11D0, 160 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 0x000001CF569568C0, 8 bytes long.
 Data: <@ ]X&#207;   > 40 16 5D 58 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001CF5695FD50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF56945AE0, 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 0x000001CF56961380, 16 bytes long.
 Data: <X2&#150;V&#207;           > 58 32 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF56961240, 16 bytes long.
 Data: <02&#150;V&#207;           > 30 32 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF5695CC80, 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 0x000001CF569611A0, 16 bytes long.
 Data: < 2&#150;V&#207;           > 08 32 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF56961920, 16 bytes long.
 Data: <&#224;1&#150;V&#207;           > E0 31 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF56960BB0, 16 bytes long.
 Data: <&#184;1&#150;V&#207;           > B8 31 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF56961330, 16 bytes long.
 Data: < 1&#150;V&#207;           > 90 31 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF5695B560, 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 0x000001CF56961880, 16 bytes long.
 Data: <xZ&#148;V&#207;           > 78 5A 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF5695CF80, 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 0x000001CF56961A10, 16 bytes long.
 Data: <PZ&#148;V&#207;           > 50 5A 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF56961150, 16 bytes long.
 Data: <(Z&#148;V&#207;           > 28 5A 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF569615B0, 16 bytes long.
 Data: < Z&#148;V&#207;           > 00 5A 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF56961100, 16 bytes long.
 Data: <&#216;Y&#148;V&#207;           > D8 59 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF56961060, 16 bytes long.
 Data: <&#176;Y&#148;V&#207;           > B0 59 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF56961790, 16 bytes long.
 Data: < Y&#148;V&#207;           > 88 59 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF5695C860, 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 0x000001CF56961740, 16 bytes long.
 Data: <`Y&#148;V&#207;           > 60 59 94 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF56945960, 320 bytes long.
 Data: <@ &#150;V&#207;   `&#200;&#149;V&#207;   > 40 17 96 56 CF 01 00 00 60 C8 95 56 CF 01 00 00 
{268} normal block at 0x000001CF569613D0, 16 bytes long.
 Data: <p1&#150;V&#207;           > 70 31 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF56960FC0, 16 bytes long.
 Data: <H1&#150;V&#207;           > 48 31 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF5695CE60, 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 0x000001CF56961830, 16 bytes long.
 Data: < 1&#150;V&#207;           > 20 31 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF5695C800, 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 0x000001CF56961650, 16 bytes long.
 Data: <h0&#150;V&#207;           > 68 30 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF56960ED0, 16 bytes long.
 Data: <@0&#150;V&#207;           > 40 30 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF569618D0, 16 bytes long.
 Data: < 0&#150;V&#207;           > 18 30 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CF56961010, 16 bytes long.
 Data: <&#240;/&#150;V&#207;           > F0 2F 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF56960D40, 16 bytes long.
 Data: <&#200;/&#150;V&#207;           > C8 2F 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF569612E0, 16 bytes long.
 Data: <&#160;/&#150;V&#207;           > A0 2F 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF569616F0, 16 bytes long.
 Data: <&#208;&#174;&#149;V&#207;           > D0 AE 95 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF5695AED0, 40 bytes long.
 Data: <&#240; &#150;V&#207;   P TX&#207;   > F0 16 96 56 CF 01 00 00 50 19 54 58 CF 01 00 00 
{254} normal block at 0x000001CF56960E80, 16 bytes long.
 Data: < /&#150;V&#207;           > 80 2F 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF56960C50, 16 bytes long.
 Data: <X/&#150;V&#207;           > 58 2F 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CF5695C260, 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 0x000001CF56960E30, 16 bytes long.
 Data: <0/&#150;V&#207;           > 30 2F 96 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001CF56962F30, 992 bytes long.
 Data: <0 &#150;V&#207;   `&#194;&#149;V&#207;   > 30 0E 96 56 CF 01 00 00 60 C2 95 56 CF 01 00 00 
{86} normal block at 0x000001CF5695CDA0, 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 0x000001CF56956140, 16 bytes long.
 Data: <p&#177;&#149;V&#207;           > 70 B1 95 56 CF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CF5695B170, 40 bytes long.
 Data: <@a&#149;V&#207;   &#160;&#205;&#149;V&#207;   > 40 61 95 56 CF 01 00 00 A0 CD 95 56 CF 01 00 00 
{63} normal block at 0x000001CF56956A00, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF569566E0, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF569561E0, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF56956690, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF56956D70, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF569565A0, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF569565F0, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CF56956730, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CF569564B0, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001CF569562D0, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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