Task 38699219

Name test_6-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND2363_0
Workunit 31639640
Created 3 Nov 2026, 20:15:16 UTC
Sent 3 Nov 2026, 20:15:18 UTC
Report deadline 8 Nov 2026, 20:15:18 UTC
Received 3 Nov 2026, 22:18:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594563
Run time 1 hours 50 min 3 sec
CPU time 1 hours 42 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,147.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.09 MB
Peak swap size 6.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:32:31 (21404): wrapper (7.9.26016): starting
21:32:31 (21404): 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
21:32:34 (21404): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:32:34 (21404): 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
23:18:07 (21404): C:/Windows/system32/cmd.exe exited; CPU time 6170.031250
23:18:07 (21404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 123461423 bytes.
Dumping objects ->
{3835500} normal block at 0x0000023CA5B453F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x0000023CA5B45380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000023CA5B44F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835467} normal block at 0x0000023CA5B452A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000023CA5B45230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835425} normal block at 0x0000023CA77CA1B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x0000023CA5B3E030, 8 bytes long.
 Data: <  &#174;&#165;<   > 00 00 AE A5 3C 02 00 00 
{3833961} normal block at 0x0000023CA5B3D900, 8 bytes long.
 Data: <p&#229;&#193;&#165;<   > 70 E5 C1 A5 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023CA5B41610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023CA5B36F60, 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 0x0000023CA5B45A80, 16 bytes long.
 Data: <&#200;l&#180;&#165;<           > C8 6C B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023CA5B461B0, 16 bytes long.
 Data: <&#160;l&#180;&#165;<           > A0 6C B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023CA5B3F460, 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 0x0000023CA5B46110, 16 bytes long.
 Data: <xl&#180;&#165;<           > 78 6C B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023CA5B46020, 16 bytes long.
 Data: <Pl&#180;&#165;<           > 50 6C B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023CA5B45A30, 16 bytes long.
 Data: <(l&#180;&#165;<           > 28 6C B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023CA5B45FD0, 16 bytes long.
 Data: < l&#180;&#165;<           > 00 6C B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023CA5B45000, 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 0x0000023CA5B45F30, 16 bytes long.
 Data: <&#216;&#238;&#178;&#165;<           > D8 EE B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023CA5B3F6A0, 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 0x0000023CA5B45AD0, 16 bytes long.
 Data: <&#176;&#238;&#178;&#165;<           > B0 EE B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023CA5B460C0, 16 bytes long.
 Data: < &#238;&#178;&#165;<           > 88 EE B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023CA5B45E90, 16 bytes long.
 Data: <`&#238;&#178;&#165;<           > 60 EE B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023CA5B46390, 16 bytes long.
 Data: <8&#238;&#178;&#165;<           > 38 EE B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023CA5B45F80, 16 bytes long.
 Data: < &#238;&#178;&#165;<           > 10 EE B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023CA5B46930, 16 bytes long.
 Data: <&#232;&#237;&#178;&#165;<           > E8 ED B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023CA5B3FB20, 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 0x0000023CA5B468E0, 16 bytes long.
 Data: <&#192;&#237;&#178;&#165;<           > C0 ED B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023CA5B2EDC0, 320 bytes long.
 Data: <&#224;h&#180;&#165;<    &#251;&#179;&#165;<   > E0 68 B4 A5 3C 02 00 00 20 FB B3 A5 3C 02 00 00 
{276} normal block at 0x0000023CA5B46840, 16 bytes long.
 Data: <&#224;k&#180;&#165;<           > E0 6B B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023CA5B45CB0, 16 bytes long.
 Data: <&#184;k&#180;&#165;<           > B8 6B B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023CA5B40060, 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 0x0000023CA5B46160, 16 bytes long.
 Data: < k&#180;&#165;<           > 90 6B B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023CA5B3FEE0, 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 0x0000023CA5B45B20, 16 bytes long.
 Data: <&#216;j&#180;&#165;<           > D8 6A B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023CA5B46200, 16 bytes long.
 Data: <&#176;j&#180;&#165;<           > B0 6A B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023CA5B45DF0, 16 bytes long.
 Data: < j&#180;&#165;<           > 88 6A B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023CA5B46070, 16 bytes long.
 Data: <`j&#180;&#165;<           > 60 6A B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023CA5B46890, 16 bytes long.
 Data: <8j&#180;&#165;<           > 38 6A B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023CA5B459E0, 16 bytes long.
 Data: < j&#180;&#165;<           > 10 6A B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023CA5B46520, 16 bytes long.
 Data: <&#208;M&#180;&#165;<           > D0 4D B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023CA5B44DD0, 40 bytes long.
 Data: < e&#180;&#165;<   &#176;&#161;|&#167;<   > 20 65 B4 A5 3C 02 00 00 B0 A1 7C A7 3C 02 00 00 
{262} normal block at 0x0000023CA5B45DA0, 16 bytes long.
 Data: <&#240;i&#180;&#165;<           > F0 69 B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023CA5B467F0, 16 bytes long.
 Data: <&#200;i&#180;&#165;<           > C8 69 B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023CA5B3F8E0, 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 0x0000023CA5B45D50, 16 bytes long.
 Data: <&#160;i&#180;&#165;<           > A0 69 B4 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023CA5B469A0, 992 bytes long.
 Data: <P]&#180;&#165;<   &#224;&#248;&#179;&#165;<   > 50 5D B4 A5 3C 02 00 00 E0 F8 B3 A5 3C 02 00 00 
{94} normal block at 0x0000023CA5B40180, 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 0x0000023CA5B3DDB0, 16 bytes long.
 Data: < &#247;&#178;&#165;<           > 20 F7 B2 A5 3C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023CA5B2F720, 40 bytes long.
 Data: <&#176;&#221;&#179;&#165;<     &#180;&#165;<   > B0 DD B3 A5 3C 02 00 00 80 01 B4 A5 3C 02 00 00 
{71} normal block at 0x0000023CA5B3E350, 16 bytes long.
 Data: < &#234;*&#172;&#246;           > 80 EA 2A AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023CA5B3D770, 16 bytes long.
 Data: <@&#233;*&#172;&#246;           > 40 E9 2A AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023CA5B3E210, 16 bytes long.
 Data: <&#248;W'&#172;&#246;           > F8 57 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023CA5B3E5D0, 16 bytes long.
 Data: <&#216;W'&#172;&#246;           > D8 57 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023CA5B3DCC0, 16 bytes long.
 Data: <P '&#172;&#246;           > 50 04 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023CA5B3E3F0, 16 bytes long.
 Data: <0 '&#172;&#246;           > 30 04 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023CA5B3DFE0, 16 bytes long.
 Data: <&#224; '&#172;&#246;           > E0 02 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023CA5B3D9F0, 16 bytes long.
 Data: <  '&#172;&#246;           > 10 04 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023CA5B3DD10, 16 bytes long.
 Data: <p '&#172;&#246;           > 70 04 27 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023CA5B3E300, 16 bytes long.
 Data: < &#192;%&#172;&#246;           > 18 C0 25 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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