Task 38672366

Name test_801-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND9835_0
Workunit 31614514
Created 25 Oct 2026, 23:12:36 UTC
Sent 25 Oct 2026, 23:12:42 UTC
Report deadline 30 Oct 2026, 23:12:42 UTC
Received 26 Oct 2026, 1:12:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 32 min 34 sec
CPU time 1 hours 30 min 45 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 683.74 MB
Peak swap size 6.70 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:35:30 (25564): wrapper (7.9.26016): starting
01:35:30 (25564): 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
01:35:33 (25564): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:35:33 (25564): 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\11\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\11\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
03:11:08 (25564): C:/Windows/system32/cmd.exe exited; CPU time 5445.281250
03:11:08 (25564): 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: 89508767 bytes.
Dumping objects ->
{3835657} normal block at 0x00000166D6F6CEA0, 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 0x00000166D54549A0, 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 0x00000166D5454CB0, 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 0x00000166D5454930, 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 0x00000166D5454770, 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 0x00000166D6FB4200, 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 0x00000166D544F5C0, 8 bytes long.
 Data: <  x&#213;f   > 00 00 78 D5 66 01 00 00 
{3833961} normal block at 0x00000166D544ED50, 8 bytes long.
 Data: < 6 &#215;f   > 00 36 01 D7 66 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000166D54511D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000166D543E960, 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 0x00000166D54558A0, 16 bytes long.
 Data: <&#168;dE&#213;f           > A8 64 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000166D5456110, 16 bytes long.
 Data: < dE&#213;f           > 80 64 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000166D544F740, 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 0x00000166D5455CB0, 16 bytes long.
 Data: <XdE&#213;f           > 58 64 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000166D5456070, 16 bytes long.
 Data: <0dE&#213;f           > 30 64 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000166D54555D0, 16 bytes long.
 Data: < dE&#213;f           > 08 64 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000166D5455B70, 16 bytes long.
 Data: <&#224;cE&#213;f           > E0 63 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000166D5454A80, 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 0x00000166D5455850, 16 bytes long.
 Data: <( D&#213;f           > 28 8D 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000166D544FB60, 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 0x00000166D5455B20, 16 bytes long.
 Data: <  D&#213;f           > 00 8D 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000166D54551C0, 16 bytes long.
 Data: <&#216;&#140;D&#213;f           > D8 8C 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000166D5455EE0, 16 bytes long.
 Data: <&#176;&#140;D&#213;f           > B0 8C 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000166D5455E90, 16 bytes long.
 Data: < &#140;D&#213;f           > 88 8C 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000166D54553F0, 16 bytes long.
 Data: <`&#140;D&#213;f           > 60 8C 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000166D5455E40, 16 bytes long.
 Data: <8&#140;D&#213;f           > 38 8C 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000166D544FDA0, 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 0x00000166D5455530, 16 bytes long.
 Data: < &#140;D&#213;f           > 10 8C 44 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000166D5448C10, 320 bytes long.
 Data: <0UE&#213;f   &#160;&#253;D&#213;f   > 30 55 45 D5 66 01 00 00 A0 FD 44 D5 66 01 00 00 
{276} normal block at 0x00000166D54558F0, 16 bytes long.
 Data: <&#192;cE&#213;f           > C0 63 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000166D54553A0, 16 bytes long.
 Data: < cE&#213;f           > 98 63 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000166D544F7A0, 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 0x00000166D5455670, 16 bytes long.
 Data: <pcE&#213;f           > 70 63 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000166D5450100, 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 0x00000166D5455800, 16 bytes long.
 Data: <&#184;bE&#213;f           > B8 62 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000166D54557B0, 16 bytes long.
 Data: < bE&#213;f           > 90 62 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000166D5455580, 16 bytes long.
 Data: <hbE&#213;f           > 68 62 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000166D5455710, 16 bytes long.
 Data: <@bE&#213;f           > 40 62 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000166D5455AD0, 16 bytes long.
 Data: < bE&#213;f           > 18 62 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000166D5455F80, 16 bytes long.
 Data: <&#240;aE&#213;f           > F0 61 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000166D54556C0, 16 bytes long.
 Data: <&#176;EE&#213;f           > B0 45 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000166D54545B0, 40 bytes long.
 Data: <&#192;VE&#213;f    B&#251;&#214;f   > C0 56 45 D5 66 01 00 00 00 42 FB D6 66 01 00 00 
{262} normal block at 0x00000166D5455BC0, 16 bytes long.
 Data: <&#208;aE&#213;f           > D0 61 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000166D54554E0, 16 bytes long.
 Data: <&#168;aE&#213;f           > A8 61 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000166D544F680, 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 0x00000166D5455DF0, 16 bytes long.
 Data: < aE&#213;f           > 80 61 45 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000166D5456180, 992 bytes long.
 Data: <&#240;]E&#213;f    &#246;D&#213;f   > F0 5D 45 D5 66 01 00 00 80 F6 44 D5 66 01 00 00 
{94} normal block at 0x00000166D54501C0, 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 0x00000166D544ED00, 16 bytes long.
 Data: <0&#246;C&#213;f           > 30 F6 43 D5 66 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000166D543F630, 40 bytes long.
 Data: < &#237;D&#213;f   &#192; E&#213;f   > 00 ED 44 D5 66 01 00 00 C0 01 45 D5 66 01 00 00 
{71} normal block at 0x00000166D544EA30, 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 0x00000166D544F390, 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 0x00000166D544F0C0, 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 0x00000166D544EBC0, 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 0x00000166D544F2A0, 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 0x00000166D544ECB0, 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 0x00000166D544EC10, 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 0x00000166D544F250, 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 0x00000166D544E940, 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 0x00000166D544EDF0, 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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