Task 38687237

Name test_554-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND1864_0
Workunit 31628631
Created 28 Oct 2026, 6:41:26 UTC
Sent 28 Oct 2026, 6:41:30 UTC
Report deadline 2 Nov 2026, 6:41:30 UTC
Received 28 Oct 2026, 7:25:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 43 min 3 sec
CPU time 41 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.65 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:43:09 (43952): wrapper (7.9.26016): starting
07:43:09 (43952): 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
07:43:10 (43952): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:10 (43952): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
08:24:59 (43952): C:/Windows/system32/cmd.exe exited; CPU time 2466.375000
08:24:59 (43952): 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: 45216125 bytes.
Dumping objects ->
{3835207} normal block at 0x0000023EB5F94AF0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000023EB5F949A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000023EB5F94770, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000023EB5F94850, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000023EB5F94C40, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x0000023EB7DDA420, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000023EB7DEDE70, 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) : {3835118} normal block at 0x0000023EB5F8ED50, 8 bytes long.
 Data: <  &#245;&#181;>   > 00 00 F5 B5 3E 02 00 00 
{3834522} normal block at 0x0000023EB7DEDDC0, 102 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 0x0000023EB5F8E490, 8 bytes long.
 Data: <&#176;&#214;&#247;&#181;>   > B0 D6 F7 B5 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023EB5F90E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023EB5F859E0, 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 0x0000023EB5F950B0, 16 bytes long.
 Data: < a&#249;&#181;>           > 18 61 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023EB5F95830, 16 bytes long.
 Data: <&#240;`&#249;&#181;>           > F0 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023EB5F8F580, 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 0x0000023EB5F95C90, 16 bytes long.
 Data: <&#200;`&#249;&#181;>           > C8 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023EB5F94E80, 16 bytes long.
 Data: <&#160;`&#249;&#181;>           > A0 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023EB5F95060, 16 bytes long.
 Data: <x`&#249;&#181;>           > 78 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023EB5F94F70, 16 bytes long.
 Data: <P`&#249;&#181;>           > 50 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023EB5F94BD0, 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 0x0000023EB5F95BF0, 16 bytes long.
 Data: <&#200;&#253;&#247;&#181;>           > C8 FD F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023EB5F8FAC0, 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 0x0000023EB5F95880, 16 bytes long.
 Data: <&#160;&#253;&#247;&#181;>           > A0 FD F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023EB5F954C0, 16 bytes long.
 Data: <x&#253;&#247;&#181;>           > 78 FD F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023EB5F94E30, 16 bytes long.
 Data: <P&#253;&#247;&#181;>           > 50 FD F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023EB5F958D0, 16 bytes long.
 Data: <(&#253;&#247;&#181;>           > 28 FD F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023EB5F95BA0, 16 bytes long.
 Data: < &#253;&#247;&#181;>           > 00 FD F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023EB5F95290, 16 bytes long.
 Data: <&#216;&#252;&#247;&#181;>           > D8 FC F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023EB5F8F9A0, 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 0x0000023EB5F95240, 16 bytes long.
 Data: <&#176;&#252;&#247;&#181;>           > B0 FC F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023EB5F7FCB0, 320 bytes long.
 Data: <@R&#249;&#181;>   &#160;&#249;&#248;&#181;>   > 40 52 F9 B5 3E 02 00 00 A0 F9 F8 B5 3E 02 00 00 
{269} normal block at 0x0000023EB5F95B50, 16 bytes long.
 Data: <0`&#249;&#181;>           > 30 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023EB5F957E0, 16 bytes long.
 Data: < `&#249;&#181;>           > 08 60 F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023EB5F8F520, 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 0x0000023EB5F95D30, 16 bytes long.
 Data: <&#224;_&#249;&#181;>           > E0 5F F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023EB5F8F5E0, 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 0x0000023EB5F95010, 16 bytes long.
 Data: <(_&#249;&#181;>           > 28 5F F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023EB5F94F20, 16 bytes long.
 Data: < _&#249;&#181;>           > 00 5F F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023EB5F94FC0, 16 bytes long.
 Data: <&#216;^&#249;&#181;>           > D8 5E F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023EB5F95790, 16 bytes long.
 Data: <&#176;^&#249;&#181;>           > B0 5E F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023EB5F95150, 16 bytes long.
 Data: < ^&#249;&#181;>           > 88 5E F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023EB5F95D80, 16 bytes long.
 Data: <`^&#249;&#181;>           > 60 5E F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023EB5F94ED0, 16 bytes long.
 Data: < J&#249;&#181;>           > 10 4A F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023EB5F94A10, 40 bytes long.
 Data: <&#208;N&#249;&#181;>    &#164;&#221;&#183;>   > D0 4E F9 B5 3E 02 00 00 20 A4 DD B7 3E 02 00 00 
{255} normal block at 0x0000023EB5F95970, 16 bytes long.
 Data: <@^&#249;&#181;>           > 40 5E F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023EB5F956A0, 16 bytes long.
 Data: < ^&#249;&#181;>           > 18 5E F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023EB5F8F760, 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 0x0000023EB5F95330, 16 bytes long.
 Data: <&#240;]&#249;&#181;>           > F0 5D F9 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023EB5F95DF0, 992 bytes long.
 Data: <0S&#249;&#181;>   `&#247;&#248;&#181;>   > 30 53 F9 B5 3E 02 00 00 60 F7 F8 B5 3E 02 00 00 
{87} normal block at 0x0000023EB5F8F400, 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 0x0000023EB5F8E8F0, 16 bytes long.
 Data: < &#198;&#247;&#181;>           > 20 C6 F7 B5 3E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023EB5F7C620, 40 bytes long.
 Data: <&#240;&#232;&#248;&#181;>    &#244;&#248;&#181;>   > F0 E8 F8 B5 3E 02 00 00 00 F4 F8 B5 3E 02 00 00 
{64} normal block at 0x0000023EB5F8E6C0, 16 bytes long.
 Data: < &#234;n9&#247;           > 80 EA 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023EB5F8E5D0, 16 bytes long.
 Data: <@&#233;n9&#247;           > 40 E9 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023EB5F8EB70, 16 bytes long.
 Data: <&#248;Wk9&#247;           > F8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023EB5F8E530, 16 bytes long.
 Data: <&#216;Wk9&#247;           > D8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023EB5F8E8A0, 16 bytes long.
 Data: <P k9&#247;           > 50 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023EB5F8EEE0, 16 bytes long.
 Data: <0 k9&#247;           > 30 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023EB5F8EBC0, 16 bytes long.
 Data: <&#224; k9&#247;           > E0 02 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023EB5F8E0D0, 16 bytes long.
 Data: <  k9&#247;           > 10 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023EB5F8EDA0, 16 bytes long.
 Data: <p k9&#247;           > 70 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023EB5F8E350, 16 bytes long.
 Data: < &#192;i9&#247;           > 18 C0 69 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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