Task 38686145

Name test_916-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2336_0
Workunit 31627585
Created 28 Oct 2026, 0:55:46 UTC
Sent 28 Oct 2026, 0:55:48 UTC
Report deadline 2 Nov 2026, 0:55:48 UTC
Received 28 Oct 2026, 2:25:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 42 min 23 sec
CPU time 36 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,454.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.00 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:41:18 (5896): wrapper (7.9.26016): starting
21:41:18 (5896): 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
21:41:19 (5896): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:41:19 (5896): 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\16\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\16\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
22:24:31 (5896): C:/Windows/system32/cmd.exe exited; CPU time 2206.312500
22:24:31 (5896): 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: 37905157 bytes.
Dumping objects ->
{3835258} normal block at 0x0000019A5F7DCAF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000019A5F7DCC40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000019A5F7DD7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000019A5DAB50A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000019A5DAB5030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000019A5F828610, 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) : {3835170} normal block at 0x0000019A5DAAE250, 8 bytes long.
 Data: <  &#242;]&#154;   > 00 00 F2 5D 9A 01 00 00 
{3833961} normal block at 0x0000019A5DAAD800, 8 bytes long.
 Data: <&#192;T _&#154;   > C0 54 88 5F 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019A5DAB1C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019A5DAA6820, 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 0x0000019A5DAB6A00, 16 bytes long.
 Data: < [&#171;]&#154;           > 98 5B AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A5DAB6050, 16 bytes long.
 Data: <p[&#171;]&#154;           > 70 5B AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019A5DAAF4C0, 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 0x0000019A5DAB6410, 16 bytes long.
 Data: <H[&#171;]&#154;           > 48 5B AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019A5DAB67D0, 16 bytes long.
 Data: < [&#171;]&#154;           > 20 5B AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019A5DAB6140, 16 bytes long.
 Data: <&#248;Z&#171;]&#154;           > F8 5A AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A5DAB5DD0, 16 bytes long.
 Data: <&#208;Z&#171;]&#154;           > D0 5A AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019A5DAB4D90, 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 0x0000019A5DAB60F0, 16 bytes long.
 Data: <&#216;&#147;&#170;]&#154;           > D8 93 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019A5DAAF940, 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 0x0000019A5DAB6B40, 16 bytes long.
 Data: <&#176;&#147;&#170;]&#154;           > B0 93 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019A5DAB6960, 16 bytes long.
 Data: < &#147;&#170;]&#154;           > 88 93 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A5DAB5F10, 16 bytes long.
 Data: <`&#147;&#170;]&#154;           > 60 93 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A5DAB6910, 16 bytes long.
 Data: <8&#147;&#170;]&#154;           > 38 93 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A5DAB6AF0, 16 bytes long.
 Data: < &#147;&#170;]&#154;           > 10 93 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A5DAB6780, 16 bytes long.
 Data: <&#232;&#146;&#170;]&#154;           > E8 92 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A5DAAF400, 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 0x0000019A5DAB5EC0, 16 bytes long.
 Data: <&#192;&#146;&#170;]&#154;           > C0 92 AA 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019A5DAA92C0, 320 bytes long.
 Data: <&#192;^&#171;]&#154;    &#244;&#170;]&#154;   > C0 5E AB 5D 9A 01 00 00 00 F4 AA 5D 9A 01 00 00 
{276} normal block at 0x0000019A5DAB63C0, 16 bytes long.
 Data: <&#176;Z&#171;]&#154;           > B0 5A AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019A5DAB6320, 16 bytes long.
 Data: < Z&#171;]&#154;           > 88 5A AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019A5DAB00C0, 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 0x0000019A5DAB5CE0, 16 bytes long.
 Data: <`Z&#171;]&#154;           > 60 5A AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019A5DAAFF40, 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 0x0000019A5DAB61E0, 16 bytes long.
 Data: <&#168;Y&#171;]&#154;           > A8 59 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A5DAB69B0, 16 bytes long.
 Data: < Y&#171;]&#154;           > 80 59 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019A5DAB66E0, 16 bytes long.
 Data: <XY&#171;]&#154;           > 58 59 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A5DAB6370, 16 bytes long.
 Data: <0Y&#171;]&#154;           > 30 59 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A5DAB6730, 16 bytes long.
 Data: < Y&#171;]&#154;           > 08 59 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A5DAAE0C0, 16 bytes long.
 Data: <&#224;X&#171;]&#154;           > E0 58 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A5DAADE90, 16 bytes long.
 Data: <&#176;S&#171;]&#154;           > B0 53 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019A5DAB53B0, 40 bytes long.
 Data: < &#222;&#170;]&#154;    &#134;&#130;_&#154;   > 90 DE AA 5D 9A 01 00 00 10 86 82 5F 9A 01 00 00 
{262} normal block at 0x0000019A5DAADDA0, 16 bytes long.
 Data: <&#192;X&#171;]&#154;           > C0 58 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019A5DAADC10, 16 bytes long.
 Data: < X&#171;]&#154;           > 98 58 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019A5DAAFEE0, 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 0x0000019A5DAADB20, 16 bytes long.
 Data: <pX&#171;]&#154;           > 70 58 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019A5DAB5870, 992 bytes long.
 Data: < &#219;&#170;]&#154;   &#224;&#254;&#170;]&#154;   > 20 DB AA 5D 9A 01 00 00 E0 FE AA 5D 9A 01 00 00 
{94} normal block at 0x0000019A5DAAFD00, 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 0x0000019A5DAAE1B0, 16 bytes long.
 Data: <`R&#171;]&#154;           > 60 52 AB 5D 9A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019A5DAB5260, 40 bytes long.
 Data: <&#176;&#225;&#170;]&#154;    &#253;&#170;]&#154;   > B0 E1 AA 5D 9A 01 00 00 00 FD AA 5D 9A 01 00 00 
{71} normal block at 0x0000019A5DAAE070, 16 bytes long.
 Data: < &#234;&#239;N&#246;           > 80 EA EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019A5DAAE3E0, 16 bytes long.
 Data: <@&#233;&#239;N&#246;           > 40 E9 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019A5DAAD940, 16 bytes long.
 Data: <&#248;W&#236;N&#246;           > F8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A5DAAD620, 16 bytes long.
 Data: <&#216;W&#236;N&#246;           > D8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A5DAAE2F0, 16 bytes long.
 Data: <P &#236;N&#246;           > 50 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A5DAAE160, 16 bytes long.
 Data: <0 &#236;N&#246;           > 30 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A5DAAD6C0, 16 bytes long.
 Data: <&#224; &#236;N&#246;           > E0 02 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A5DAAD7B0, 16 bytes long.
 Data: <  &#236;N&#246;           > 10 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A5DAAE2A0, 16 bytes long.
 Data: <p &#236;N&#246;           > 70 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019A5DAADD50, 16 bytes long.
 Data: < &#192;&#234;N&#246;           > 18 C0 EA 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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