Task 38651137

Name test_504-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND4955_0
Workunit 31595574
Created 24 Oct 2026, 1:01:14 UTC
Sent 24 Oct 2026, 1:13:32 UTC
Report deadline 29 Oct 2026, 1:13:32 UTC
Received 24 Oct 2026, 2:22:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651905
Run time 28 min 33 sec
CPU time 23 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,624.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.67 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:54:18 (46492): wrapper (7.9.26016): starting
04:54:18 (46492): 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
04:54:19 (46492): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:54:19 (46492): 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
05:21:57 (46492): C:/Windows/system32/cmd.exe exited; CPU time 1381.765625
05:21:57 (46492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 23775343 bytes.
Dumping objects ->
{3835555} normal block at 0x000001D720303D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001D720304870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001D71E4F56F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835522} normal block at 0x000001D71E4F5680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x000001D71E4F51B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835480} normal block at 0x000001D720275840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001D7201A0B90, 155 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) : {3835466} normal block at 0x000001D71E4EE260, 8 bytes long.
 Data: <  &#157; &#215;   > 00 00 9D 1E D7 01 00 00 
{3834693} normal block at 0x000001D7201A0AB0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001D71E4EDBD0, 8 bytes long.
 Data: < &#187;Q &#215;   > 20 BB 51 1E D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D71E4F20E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D71E4E6AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D71E4F5E90, 16 bytes long.
 Data: <8pO &#215;           > 38 70 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D71E4F6700, 16 bytes long.
 Data: < pO &#215;           > 10 70 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D71E4EFDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D71E4F67A0, 16 bytes long.
 Data: <&#232;oO &#215;           > E8 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D71E4F5DF0, 16 bytes long.
 Data: <&#192;oO &#215;           > C0 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D71E4F5DA0, 16 bytes long.
 Data: < oO &#215;           > 98 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D71E4F62A0, 16 bytes long.
 Data: <poO &#215;           > 70 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D71E4F5760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D71E4F6750, 16 bytes long.
 Data: <h&#150;N &#215;           > 68 96 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D71E4EFF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D71E4F6570, 16 bytes long.
 Data: <@&#150;N &#215;           > 40 96 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D71E4F61B0, 16 bytes long.
 Data: < &#150;N &#215;           > 18 96 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D71E4F5D50, 16 bytes long.
 Data: <&#240;&#149;N &#215;           > F0 95 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D71E4F62F0, 16 bytes long.
 Data: <&#200;&#149;N &#215;           > C8 95 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D71E4F66B0, 16 bytes long.
 Data: <&#160;&#149;N &#215;           > A0 95 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D71E4F6930, 16 bytes long.
 Data: <x&#149;N &#215;           > 78 95 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D71E4F05F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D71E4F6CA0, 16 bytes long.
 Data: <P&#149;N &#215;           > 50 95 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D71E4E9550, 320 bytes long.
 Data: <&#160;lO &#215;   &#240; O &#215;   > A0 6C 4F 1E D7 01 00 00 F0 05 4F 1E D7 01 00 00 
{276} normal block at 0x000001D71E4F64D0, 16 bytes long.
 Data: <PoO &#215;           > 50 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D71E4F5F80, 16 bytes long.
 Data: <(oO &#215;           > 28 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D71E4F0890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D71E4F6660, 16 bytes long.
 Data: < oO &#215;           > 00 6F 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D71E4F0590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D71E4F5EE0, 16 bytes long.
 Data: <HnO &#215;           > 48 6E 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D71E4F6610, 16 bytes long.
 Data: < nO &#215;           > 20 6E 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D71E4F6C50, 16 bytes long.
 Data: <&#248;mO &#215;           > F8 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D71E4F6C00, 16 bytes long.
 Data: <&#208;mO &#215;           > D0 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D71E4F6A70, 16 bytes long.
 Data: <&#168;mO &#215;           > A8 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D71E4F6B60, 16 bytes long.
 Data: <&#128;mO &#215;           > 80 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D71E4F69D0, 16 bytes long.
 Data: <PTO &#215;           > 50 54 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D71E4F5450, 40 bytes long.
 Data: <&#208;iO &#215;   @X' &#215;   > D0 69 4F 1E D7 01 00 00 40 58 27 20 D7 01 00 00 
{262} normal block at 0x000001D71E4F5E40, 16 bytes long.
 Data: <`mO &#215;           > 60 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D71E4F60C0, 16 bytes long.
 Data: <8mO &#215;           > 38 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D71E4EFCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D71E4F6160, 16 bytes long.
 Data: < mO &#215;           > 10 6D 4F 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D71E4F6D10, 992 bytes long.
 Data: <`aO &#215;   &#240;&#252;N &#215;   > 60 61 4F 1E D7 01 00 00 F0 FC 4E 1E D7 01 00 00 
{94} normal block at 0x000001D71E4F06B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D71E4EDAE0, 16 bytes long.
 Data: <&#128;&#244;N &#215;           > 80 F4 4E 1E D7 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D71E4EF480, 40 bytes long.
 Data: <&#224;&#218;N &#215;   &#176; O &#215;   > E0 DA 4E 1E D7 01 00 00 B0 06 4F 1E D7 01 00 00 
{71} normal block at 0x000001D71E4ED900, 16 bytes long.
 Data: <&#128;&#234;/#&#247;           > 80 EA 2F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D71E4ED8B0, 16 bytes long.
 Data: <@&#233;/#&#247;           > 40 E9 2F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D71E4EDA90, 16 bytes long.
 Data: <&#248;W,#&#247;           > F8 57 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D71E4ED860, 16 bytes long.
 Data: <&#216;W,#&#247;           > D8 57 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D71E4ED7C0, 16 bytes long.
 Data: <P ,#&#247;           > 50 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D71E4EE4E0, 16 bytes long.
 Data: <0 ,#&#247;           > 30 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D71E4EE530, 16 bytes long.
 Data: <&#224; ,#&#247;           > E0 02 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D71E4EDC20, 16 bytes long.
 Data: <  ,#&#247;           > 10 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D71E4ED810, 16 bytes long.
 Data: <p ,#&#247;           > 70 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D71E4EE3A0, 16 bytes long.
 Data: < &#192;*#&#247;           > 18 C0 2A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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