Task 38686407

Name test_163-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND2144_0
Workunit 31627840
Created 28 Oct 2026, 2:20:42 UTC
Sent 28 Oct 2026, 2:20:52 UTC
Report deadline 2 Nov 2026, 2:20:52 UTC
Received 28 Oct 2026, 4:43:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 28 min 51 sec
CPU time 1 hours 27 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,180.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.26 MB
Peak swap size 6.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:10:11 (22864): wrapper (7.9.26016): starting
05:10:11 (22864): 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
05:10:12 (22864): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:12 (22864): 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\20\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\20\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
06:41:40 (22864): C:/Windows/system32/cmd.exe exited; CPU time 5273.718750
06:41:40 (22864): 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: 85790939 bytes.
Dumping objects ->
{3835657} normal block at 0x0000022CEF3FC9E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835646} normal block at 0x0000022CED7C4870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000022CED7C4800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835624} normal block at 0x0000022CED7C4DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x0000022CED7C4CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835582} normal block at 0x0000022CEF444240, 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) : {3835569} normal block at 0x0000022CED7BF720, 8 bytes long.
 Data: <  t&#237;,   > 00 00 74 ED 2C 02 00 00 
{3833961} normal block at 0x0000022CED7BF6D0, 8 bytes long.
 Data: < [M&#239;,   > 00 5B 4D EF 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022CED7C08E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022CED7B6580, 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 0x0000022CED7C5AF0, 16 bytes long.
 Data: <&#248;f|&#237;,           > F8 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022CED7C5A00, 16 bytes long.
 Data: <&#208;f|&#237;,           > D0 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022CED7C0470, 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 0x0000022CED7C5A50, 16 bytes long.
 Data: <&#168;f|&#237;,           > A8 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022CED7C5E10, 16 bytes long.
 Data: < f|&#237;,           > 80 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022CED7C55A0, 16 bytes long.
 Data: <Xf|&#237;,           > 58 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CED7C5FF0, 16 bytes long.
 Data: <0f|&#237;,           > 30 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022CED7C4E90, 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 0x0000022CED7C5AA0, 16 bytes long.
 Data: <&#168; {&#237;,           > A8 90 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CED7C0170, 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 0x0000022CED7C5550, 16 bytes long.
 Data: <  {&#237;,           > 80 90 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022CED7C5500, 16 bytes long.
 Data: <X {&#237;,           > 58 90 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022CED7C6130, 16 bytes long.
 Data: <0 {&#237;,           > 30 90 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022CED7C6360, 16 bytes long.
 Data: <  {&#237;,           > 08 90 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022CED7C5960, 16 bytes long.
 Data: <&#224; {&#237;,           > E0 8F 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CED7C54B0, 16 bytes long.
 Data: <&#184; {&#237;,           > B8 8F 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CED7BFC30, 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 0x0000022CED7C58C0, 16 bytes long.
 Data: <  {&#237;,           > 90 8F 7B ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CED7B8F90, 320 bytes long.
 Data: <&#192;X|&#237;,   0&#252;{&#237;,   > C0 58 7C ED 2C 02 00 00 30 FC 7B ED 2C 02 00 00 
{276} normal block at 0x0000022CED7C6040, 16 bytes long.
 Data: < f|&#237;,           > 10 66 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CED7C5910, 16 bytes long.
 Data: <&#232;e|&#237;,           > E8 65 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022CED7C0110, 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 0x0000022CED7C6270, 16 bytes long.
 Data: <&#192;e|&#237;,           > C0 65 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022CED7C03B0, 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 0x0000022CED7C62C0, 16 bytes long.
 Data: < e|&#237;,           > 08 65 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022CED7C59B0, 16 bytes long.
 Data: <&#224;d|&#237;,           > E0 64 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022CED7C5C80, 16 bytes long.
 Data: <&#184;d|&#237;,           > B8 64 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CED7C61D0, 16 bytes long.
 Data: < d|&#237;,           > 90 64 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022CED7C5780, 16 bytes long.
 Data: <hd|&#237;,           > 68 64 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CED7C6180, 16 bytes long.
 Data: <@d|&#237;,           > 40 64 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022CED7C6310, 16 bytes long.
 Data: <0J|&#237;,           > 30 4A 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022CED7C4A30, 40 bytes long.
 Data: < c|&#237;,   @BD&#239;,   > 10 63 7C ED 2C 02 00 00 40 42 44 EF 2C 02 00 00 
{262} normal block at 0x0000022CED7C5410, 16 bytes long.
 Data: < d|&#237;,           > 20 64 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022CED7C5460, 16 bytes long.
 Data: <&#248;c|&#237;,           > F8 63 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022CED7BFF90, 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 0x0000022CED7C5FA0, 16 bytes long.
 Data: <&#208;c|&#237;,           > D0 63 7C ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022CED7C63D0, 992 bytes long.
 Data: <&#160;_|&#237;,    &#255;{&#237;,   > A0 5F 7C ED 2C 02 00 00 90 FF 7B ED 2C 02 00 00 
{94} normal block at 0x0000022CED7BF9F0, 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 0x0000022CED7BEDC0, 16 bytes long.
 Data: <@&#230;z&#237;,           > 40 E6 7A ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022CED7AE640, 40 bytes long.
 Data: <&#192;&#237;{&#237;,   &#240;&#249;{&#237;,   > C0 ED 7B ED 2C 02 00 00 F0 F9 7B ED 2C 02 00 00 
{71} normal block at 0x0000022CED7BED20, 16 bytes long.
 Data: < &#234;&#196;a&#247;           > 80 EA C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022CED7BF810, 16 bytes long.
 Data: <@&#233;&#196;a&#247;           > 40 E9 C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022CED7BF400, 16 bytes long.
 Data: <&#248;W&#193;a&#247;           > F8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022CED7BEE60, 16 bytes long.
 Data: <&#216;W&#193;a&#247;           > D8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022CED7BED70, 16 bytes long.
 Data: <P &#193;a&#247;           > 50 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CED7BECD0, 16 bytes long.
 Data: <0 &#193;a&#247;           > 30 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CED7BF040, 16 bytes long.
 Data: <&#224; &#193;a&#247;           > E0 02 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CED7BF450, 16 bytes long.
 Data: <  &#193;a&#247;           > 10 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CED7BEBE0, 16 bytes long.
 Data: <p &#193;a&#247;           > 70 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CED7BEF00, 16 bytes long.
 Data: < &#192;&#191;a&#247;           > 18 C0 BF 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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