Task 38679145

Name test_639-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND5935_0
Workunit 31620936
Created 26 Oct 2026, 19:35:30 UTC
Sent 26 Oct 2026, 19:35:36 UTC
Report deadline 31 Oct 2026, 19:35:36 UTC
Received 26 Oct 2026, 21:03:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539539
Run time 1 hours 4 min 41 sec
CPU time 1 hours 3 min 7 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 679.53 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>
20:58:50 (9472): wrapper (7.9.26016): starting
20:58:50 (9472): 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
20:58:51 (9472): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:58:51 (9472): 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
22:03:08 (9472): C:/Windows/system32/cmd.exe exited; CPU time 3787.500000
22:03:08 (9472): 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: 60013550 bytes.
Dumping objects ->
{3835272} normal block at 0x000001D97DE43960, 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 0x000001D97DE43810, 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 0x000001D97DE43B90, 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 0x000001D97DE437A0, 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 0x000001D97DE43570, 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 0x000001D97F98D290, 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 0x000001D97DF15880, 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 0x000001D97DE381F0, 8 bytes long.
 Data: <  &#224;}&#217;   > 00 00 E0 7D D9 01 00 00 
{3834555} normal block at 0x000001D97DF157E0, 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 0x000001D97DE37D90, 8 bytes long.
 Data: <P&#167;&#230;}&#217;   > 50 A7 E6 7D D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D97DE42470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D97DE25F00, 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 0x000001D97DE443E0, 16 bytes long.
 Data: <&#248;S&#228;}&#217;           > F8 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D97DE44390, 16 bytes long.
 Data: <&#208;S&#228;}&#217;           > D0 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D97DE3E030, 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 0x000001D97DE44340, 16 bytes long.
 Data: <&#168;S&#228;}&#217;           > A8 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D97DE44E80, 16 bytes long.
 Data: < S&#228;}&#217;           > 80 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D97DE44480, 16 bytes long.
 Data: <XS&#228;}&#217;           > 58 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D97DE44F20, 16 bytes long.
 Data: <0S&#228;}&#217;           > 30 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D97DE43B20, 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 0x000001D97DE44ED0, 16 bytes long.
 Data: < ^&#226;}&#217;           > 98 5E E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D97DE3D610, 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 0x000001D97DE44E30, 16 bytes long.
 Data: <p^&#226;}&#217;           > 70 5E E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D97DE44DE0, 16 bytes long.
 Data: <H^&#226;}&#217;           > 48 5E E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D97DE44520, 16 bytes long.
 Data: < ^&#226;}&#217;           > 20 5E E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D97DE44D90, 16 bytes long.
 Data: <&#248;]&#226;}&#217;           > F8 5D E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D97DE44D40, 16 bytes long.
 Data: <&#208;]&#226;}&#217;           > D0 5D E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D97DE442F0, 16 bytes long.
 Data: <&#168;]&#226;}&#217;           > A8 5D E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D97DE3DDF0, 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 0x000001D97DE44BB0, 16 bytes long.
 Data: < ]&#226;}&#217;           > 80 5D E2 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D97DE25D80, 320 bytes long.
 Data: <&#176;K&#228;}&#217;   &#240;&#221;&#227;}&#217;   > B0 4B E4 7D D9 01 00 00 F0 DD E3 7D D9 01 00 00 
{268} normal block at 0x000001D97DE44840, 16 bytes long.
 Data: < S&#228;}&#217;           > 10 53 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D97DE44B60, 16 bytes long.
 Data: <&#232;R&#228;}&#217;           > E8 52 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D97DE3DA30, 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 0x000001D97DE442A0, 16 bytes long.
 Data: <&#192;R&#228;}&#217;           > C0 52 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D97DE3DA90, 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 0x000001D97DE44250, 16 bytes long.
 Data: < R&#228;}&#217;           > 08 52 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D97DE44A70, 16 bytes long.
 Data: <&#224;Q&#228;}&#217;           > E0 51 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D97DE44CF0, 16 bytes long.
 Data: <&#184;Q&#228;}&#217;           > B8 51 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D97DE447F0, 16 bytes long.
 Data: < Q&#228;}&#217;           > 90 51 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D97DE44C50, 16 bytes long.
 Data: <hQ&#228;}&#217;           > 68 51 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D97DE44980, 16 bytes long.
 Data: <@Q&#228;}&#217;           > 40 51 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D97DE44CA0, 16 bytes long.
 Data: < <&#228;}&#217;           > 00 3C E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D97DE43C00, 40 bytes long.
 Data: <&#160;L&#228;}&#217;    &#210;  &#217;   > A0 4C E4 7D D9 01 00 00 90 D2 98 7F D9 01 00 00 
{254} normal block at 0x000001D97DE44A20, 16 bytes long.
 Data: < Q&#228;}&#217;           > 20 51 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D97DE44750, 16 bytes long.
 Data: <&#248;P&#228;}&#217;           > F8 50 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D97DE3DCD0, 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 0x000001D97DE44430, 16 bytes long.
 Data: <&#208;P&#228;}&#217;           > D0 50 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D97DE450D0, 992 bytes long.
 Data: <0D&#228;}&#217;   &#208;&#220;&#227;}&#217;   > 30 44 E4 7D D9 01 00 00 D0 DC E3 7D D9 01 00 00 
{86} normal block at 0x000001D97DE3DC70, 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 0x000001D97DE37610, 16 bytes long.
 Data: <P6&#228;}&#217;           > 50 36 E4 7D D9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D97DE43650, 40 bytes long.
 Data: < v&#227;}&#217;   p&#220;&#227;}&#217;   > 10 76 E3 7D D9 01 00 00 70 DC E3 7D D9 01 00 00 
{63} normal block at 0x000001D97DE37F70, 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 0x000001D97DE37AC0, 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 0x000001D97DE376B0, 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 0x000001D97DE37480, 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 0x000001D97DE377F0, 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 0x000001D97DE37ED0, 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 0x000001D97DE38240, 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 0x000001D97DE38010, 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 0x000001D97DE379D0, 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 0x000001D97DE37BB0, 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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