Task 38676301

Name test_795-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND8987_2
Workunit 31614298
Created 26 Oct 2026, 10:52:42 UTC
Sent 26 Oct 2026, 10:52:43 UTC
Report deadline 31 Oct 2026, 10:52:43 UTC
Received 26 Oct 2026, 12:10:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539539
Run time 1 hours 4 min 42 sec
CPU time 1 hours 3 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,056.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.88 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:06:01 (5228): wrapper (7.9.26016): starting
12:06:01 (5228): 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
12:06:02 (5228): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:06:02 (5228): 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
13:10:19 (5228): C:/Windows/system32/cmd.exe exited; CPU time 3788.015625
13:10:19 (5228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 59893562 bytes.
Dumping objects ->
{3835272} normal block at 0x000001B77B341AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001B77B341A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001B77B341B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x000001B77B341970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001B77B341BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x000001B77CE3B980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001B77CED8C20, 85 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) : {3835183} normal block at 0x000001B77B337980, 8 bytes long.
 Data: <  ,{&#183;   > 00 00 2C 7B B7 01 00 00 
{3834555} normal block at 0x000001B77CED93A0, 85 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 0x000001B77B337E80, 8 bytes long.
 Data: <&#192;\&#237;|&#183;   > C0 5C ED 7C B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B77B340800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B77B325F00, 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 0x000001B77B342E60, 16 bytes long.
 Data: < 74{&#183;           > 88 37 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B77B342690, 16 bytes long.
 Data: <`74{&#183;           > 60 37 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B77B33E270, 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 0x000001B77B342DC0, 16 bytes long.
 Data: <874{&#183;           > 38 37 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B77B342640, 16 bytes long.
 Data: < 74{&#183;           > 10 37 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B77B3427D0, 16 bytes long.
 Data: <&#232;64{&#183;           > E8 36 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B77B342D70, 16 bytes long.
 Data: <&#192;64{&#183;           > C0 36 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B77B341C80, 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 0x000001B77B3425F0, 16 bytes long.
 Data: < ^2{&#183;           > 98 5E 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B77B33D670, 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 0x000001B77B3425A0, 16 bytes long.
 Data: <p^2{&#183;           > 70 5E 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B77B342CD0, 16 bytes long.
 Data: <H^2{&#183;           > 48 5E 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B77B3423C0, 16 bytes long.
 Data: < ^2{&#183;           > 20 5E 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B77B342500, 16 bytes long.
 Data: <&#248;]2{&#183;           > F8 5D 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B77B3424B0, 16 bytes long.
 Data: <&#208;]2{&#183;           > D0 5D 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B77B342410, 16 bytes long.
 Data: <&#168;]2{&#183;           > A8 5D 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B77B33E210, 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 0x000001B77B342C80, 16 bytes long.
 Data: < ]2{&#183;           > 80 5D 32 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B77B325D80, 320 bytes long.
 Data: < ,4{&#183;    &#226;3{&#183;   > 80 2C 34 7B B7 01 00 00 10 E2 33 7B B7 01 00 00 
{268} normal block at 0x000001B77B342370, 16 bytes long.
 Data: <&#160;64{&#183;           > A0 36 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B77B342320, 16 bytes long.
 Data: <x64{&#183;           > 78 36 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B77B33DC10, 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 0x000001B77B342AF0, 16 bytes long.
 Data: <P64{&#183;           > 50 36 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B77B33DF10, 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 0x000001B77B3422D0, 16 bytes long.
 Data: < 54{&#183;           > 98 35 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B77B342280, 16 bytes long.
 Data: <p54{&#183;           > 70 35 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B77B342230, 16 bytes long.
 Data: <H54{&#183;           > 48 35 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B77B3429B0, 16 bytes long.
 Data: < 54{&#183;           > 20 35 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B77B342D20, 16 bytes long.
 Data: <&#248;44{&#183;           > F8 34 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B77B342C30, 16 bytes long.
 Data: <&#208;44{&#183;           > D0 34 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B77B342E10, 16 bytes long.
 Data: <&#208; 4{&#183;           > D0 1D 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B77B341DD0, 40 bytes long.
 Data: < .4{&#183;    &#185;&#227;|&#183;   > 10 2E 34 7B B7 01 00 00 80 B9 E3 7C B7 01 00 00 
{254} normal block at 0x000001B77B3426E0, 16 bytes long.
 Data: <&#176;44{&#183;           > B0 34 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B77B342780, 16 bytes long.
 Data: < 44{&#183;           > 88 34 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B77B33E1B0, 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 0x000001B77B342AA0, 16 bytes long.
 Data: <`44{&#183;           > 60 34 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B77B343460, 992 bytes long.
 Data: <&#160;*4{&#183;   &#176;&#225;3{&#183;   > A0 2A 34 7B B7 01 00 00 B0 E1 33 7B B7 01 00 00 
{86} normal block at 0x000001B77B33DFD0, 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 0x000001B77B3375C0, 16 bytes long.
 Data: <&#176; 4{&#183;           > B0 1E 34 7B B7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B77B341EB0, 40 bytes long.
 Data: <&#192;u3{&#183;   &#208;&#223;3{&#183;   > C0 75 33 7B B7 01 00 00 D0 DF 33 7B B7 01 00 00 
{63} normal block at 0x000001B77B337C50, 16 bytes long.
 Data: < &#234;%&#227;&#247;           > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B77B337F20, 16 bytes long.
 Data: <@&#233;%&#227;&#247;           > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B77B337C00, 16 bytes long.
 Data: <&#248;W"&#227;&#247;           > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B77B338290, 16 bytes long.
 Data: <&#216;W"&#227;&#247;           > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B77B337B60, 16 bytes long.
 Data: <P "&#227;&#247;           > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B77B337570, 16 bytes long.
 Data: <0 "&#227;&#247;           > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B77B338010, 16 bytes long.
 Data: <&#224; "&#227;&#247;           > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B77B337700, 16 bytes long.
 Data: <  "&#227;&#247;           > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B77B337D40, 16 bytes long.
 Data: <p "&#227;&#247;           > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B77B337610, 16 bytes long.
 Data: < &#192; &#227;&#247;           > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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