Task 38687956

Name test_717-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND8342_0
Workunit 31629327
Created 28 Oct 2026, 10:43:59 UTC
Sent 28 Oct 2026, 10:44:01 UTC
Report deadline 2 Nov 2026, 10:44:01 UTC
Received 28 Oct 2026, 11:52:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637325
Run time 1 hours 7 min 31 sec
CPU time 1 hours 2 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 902.37 MB
Peak swap size 2.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:45:59 (1736): wrapper (7.9.26016): starting
12:45:59 (1736): 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
12:46:01 (1736): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:01 (1736): 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\4\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\4\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
13:51:45 (1736): C:/Windows/system32/cmd.exe exited; CPU time 3751.328125
13:51:45 (1736): 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: 46683211 bytes.
Dumping objects ->
{3835194} normal block at 0x000001DAE81F0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001DAE81F0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001DAE81F1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001DAE81F1090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001DAE81F0840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001DAE833AFA0, 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) : {3835106} normal block at 0x000001DAE68759E0, 8 bytes long.
 Data: <   &#232;&#218;   > 00 00 20 E8 DA 01 00 00 
{3833949} normal block at 0x000001DAE6875620, 8 bytes long.
 Data: <&#176;h9&#232;&#218;   > B0 68 39 E8 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DAE6880C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DAE6865CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001DAE68828A0, 16 bytes long.
 Data: <(/ &#230;&#218;           > 28 2F 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DAE6882530, 16 bytes long.
 Data: < / &#230;&#218;           > 00 2F 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DAE687C0C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001DAE68821C0, 16 bytes long.
 Data: <&#216;. &#230;&#218;           > D8 2E 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DAE6881EF0, 16 bytes long.
 Data: <&#176;. &#230;&#218;           > B0 2E 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DAE6882170, 16 bytes long.
 Data: < . &#230;&#218;           > 88 2E 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DAE6881F40, 16 bytes long.
 Data: <`. &#230;&#218;           > 60 2E 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DAE687A6C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001DAE6882710, 16 bytes long.
 Data: < \&#134;&#230;&#218;           > 88 5C 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAE687C4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001DAE68824E0, 16 bytes long.
 Data: <`\&#134;&#230;&#218;           > 60 5C 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DAE6881F90, 16 bytes long.
 Data: <8\&#134;&#230;&#218;           > 38 5C 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DAE6881EA0, 16 bytes long.
 Data: < \&#134;&#230;&#218;           > 10 5C 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DAE6882990, 16 bytes long.
 Data: <&#232;[&#134;&#230;&#218;           > E8 5B 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DAE68820D0, 16 bytes long.
 Data: <&#192;[&#134;&#230;&#218;           > C0 5B 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DAE6881E50, 16 bytes long.
 Data: < [&#134;&#230;&#218;           > 98 5B 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DAE687C5A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001DAE6881BD0, 16 bytes long.
 Data: <p[&#134;&#230;&#218;           > 70 5B 86 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DAE6865B70, 320 bytes long.
 Data: <&#208;  &#230;&#218;   &#160;&#197;&#135;&#230;&#218;   > D0 1B 88 E6 DA 01 00 00 A0 C5 87 E6 DA 01 00 00 
{270} normal block at 0x000001DAE6882800, 16 bytes long.
 Data: <@. &#230;&#218;           > 40 2E 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DAE6881D10, 16 bytes long.
 Data: < . &#230;&#218;           > 18 2E 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DAE687C2A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001DAE6882440, 16 bytes long.
 Data: <&#240;- &#230;&#218;           > F0 2D 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DAE687BB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001DAE68826C0, 16 bytes long.
 Data: <8- &#230;&#218;           > 38 2D 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DAE6882300, 16 bytes long.
 Data: < - &#230;&#218;           > 10 2D 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DAE6881DB0, 16 bytes long.
 Data: <&#232;, &#230;&#218;           > E8 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DAE6881AE0, 16 bytes long.
 Data: <&#192;, &#230;&#218;           > C0 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DAE68827B0, 16 bytes long.
 Data: < , &#230;&#218;           > 98 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DAE6882760, 16 bytes long.
 Data: <p, &#230;&#218;           > 70 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DAE68823A0, 16 bytes long.
 Data: <`&#162;&#135;&#230;&#218;           > 60 A2 87 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DAE687A260, 40 bytes long.
 Data: <&#160;# &#230;&#218;   &#160;&#175;3&#232;&#218;   > A0 23 88 E6 DA 01 00 00 A0 AF 33 E8 DA 01 00 00 
{256} normal block at 0x000001DAE68822B0, 16 bytes long.
 Data: <P, &#230;&#218;           > 50 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DAE6881D60, 16 bytes long.
 Data: <(, &#230;&#218;           > 28 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DAE687B820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001DAE6882850, 16 bytes long.
 Data: < , &#230;&#218;           > 00 2C 88 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DAE6882C00, 992 bytes long.
 Data: <P( &#230;&#218;    &#184;&#135;&#230;&#218;   > 50 28 88 E6 DA 01 00 00 20 B8 87 E6 DA 01 00 00 
{88} normal block at 0x000001DAE687C000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001DAE6875800, 16 bytes long.
 Data: < &#164;&#135;&#230;&#218;           > 20 A4 87 E6 DA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001DAE687A420, 40 bytes long.
 Data: < X&#135;&#230;&#218;    &#192;&#135;&#230;&#218;   > 00 58 87 E6 DA 01 00 00 00 C0 87 E6 DA 01 00 00 
{65} normal block at 0x000001DAE68762A0, 16 bytes long.
 Data: < &#234;&#192;j&#247;           > 80 EA C0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DAE68755D0, 16 bytes long.
 Data: <@&#233;&#192;j&#247;           > 40 E9 C0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DAE6875940, 16 bytes long.
 Data: <&#248;W&#189;j&#247;           > F8 57 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DAE6876020, 16 bytes long.
 Data: <&#216;W&#189;j&#247;           > D8 57 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DAE6875FD0, 16 bytes long.
 Data: <P &#189;j&#247;           > 50 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DAE6875A80, 16 bytes long.
 Data: <0 &#189;j&#247;           > 30 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DAE6875760, 16 bytes long.
 Data: <&#224; &#189;j&#247;           > E0 02 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DAE6876200, 16 bytes long.
 Data: <  &#189;j&#247;           > 10 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DAE6875580, 16 bytes long.
 Data: <p &#189;j&#247;           > 70 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DAE68761B0, 16 bytes long.
 Data: < &#192;&#187;j&#247;           > 18 C0 BB 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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