Task 38696317

Name test_41-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND4048_0
Workunit 31636956
Created 31 Oct 2026, 22:06:15 UTC
Sent 31 Oct 2026, 22:06:18 UTC
Report deadline 5 Nov 2026, 22:06:18 UTC
Received 31 Oct 2026, 23:46:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649403
Run time 1 hours 25 min 6 sec
CPU time 1 hours 14 min 18 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 700.29 MB
Peak swap size 6.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:24:14 (5688): wrapper (7.9.26016): starting
06:24:14 (5688): 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
06:24:16 (5688): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:24:16 (5688): 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
07:46:17 (5688): C:/Windows/system32/cmd.exe exited; CPU time 4458.718750
07:46:17 (5688): 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: 119478879 bytes.
Dumping objects ->
{3835248} normal block at 0x000001839CA84460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001839AE55440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001839AE551A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000001839AE550C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001839AE55050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000001839C9F7770, 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) : {3835160} normal block at 0x000001839AE50180, 8 bytes long.
 Data: <  0&#155;&#131;   > 00 00 30 9B 83 01 00 00 
{3833975} normal block at 0x000001839AE50400, 8 bytes long.
 Data: <@@&#165;&#156;&#131;   > 40 40 A5 9C 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001839AE51EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001839AE434A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001839AE55F80, 16 bytes long.
 Data: <xq&#229;&#154;&#131;           > 78 71 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001839AE564D0, 16 bytes long.
 Data: <Pq&#229;&#154;&#131;           > 50 71 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001839AE4E2A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001839AE56C50, 16 bytes long.
 Data: <(q&#229;&#154;&#131;           > 28 71 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001839AE56200, 16 bytes long.
 Data: < q&#229;&#154;&#131;           > 00 71 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001839AE56980, 16 bytes long.
 Data: <&#216;p&#229;&#154;&#131;           > D8 70 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001839AE56BB0, 16 bytes long.
 Data: <&#176;p&#229;&#154;&#131;           > B0 70 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001839AE55590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001839AE55F30, 16 bytes long.
 Data: <&#216;&#250;&#227;&#154;&#131;           > D8 FA E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001839AE4E1E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001839AE56930, 16 bytes long.
 Data: <&#176;&#250;&#227;&#154;&#131;           > B0 FA E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001839AE56480, 16 bytes long.
 Data: < &#250;&#227;&#154;&#131;           > 88 FA E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001839AE56020, 16 bytes long.
 Data: <`&#250;&#227;&#154;&#131;           > 60 FA E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001839AE56DE0, 16 bytes long.
 Data: <8&#250;&#227;&#154;&#131;           > 38 FA E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001839AE56D90, 16 bytes long.
 Data: < &#250;&#227;&#154;&#131;           > 10 FA E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001839AE566B0, 16 bytes long.
 Data: <&#232;&#249;&#227;&#154;&#131;           > E8 F9 E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001839AE4E000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001839AE55EE0, 16 bytes long.
 Data: <&#192;&#249;&#227;&#154;&#131;           > C0 F9 E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001839AE3F9C0, 320 bytes long.
 Data: <&#224;^&#229;&#154;&#131;    &#224;&#228;&#154;&#131;   > E0 5E E5 9A 83 01 00 00 00 E0 E4 9A 83 01 00 00 
{283} normal block at 0x000001839AE56430, 16 bytes long.
 Data: < p&#229;&#154;&#131;           > 90 70 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001839AE563E0, 16 bytes long.
 Data: <hp&#229;&#154;&#131;           > 68 70 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001839AE4DFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001839AE56CA0, 16 bytes long.
 Data: <@p&#229;&#154;&#131;           > 40 70 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001839AE4DF40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001839AE56840, 16 bytes long.
 Data: < o&#229;&#154;&#131;           > 88 6F E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001839AE567A0, 16 bytes long.
 Data: <`o&#229;&#154;&#131;           > 60 6F E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001839AE56340, 16 bytes long.
 Data: <8o&#229;&#154;&#131;           > 38 6F E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001839AE55FD0, 16 bytes long.
 Data: < o&#229;&#154;&#131;           > 10 6F E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001839AE56660, 16 bytes long.
 Data: <&#232;n&#229;&#154;&#131;           > E8 6E E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001839AE55E90, 16 bytes long.
 Data: <&#192;n&#229;&#154;&#131;           > C0 6E E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001839AE568E0, 16 bytes long.
 Data: <&#176;T&#229;&#154;&#131;           > B0 54 E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001839AE554B0, 40 bytes long.
 Data: <&#224;h&#229;&#154;&#131;   pw&#159;&#156;&#131;   > E0 68 E5 9A 83 01 00 00 70 77 9F 9C 83 01 00 00 
{269} normal block at 0x000001839AE56070, 16 bytes long.
 Data: <&#160;n&#229;&#154;&#131;           > A0 6E E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001839AE56C00, 16 bytes long.
 Data: <xn&#229;&#154;&#131;           > 78 6E E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001839AE4DEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001839AE56390, 16 bytes long.
 Data: <Pn&#229;&#154;&#131;           > 50 6E E5 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001839AE56E50, 992 bytes long.
 Data: < c&#229;&#154;&#131;   &#224;&#222;&#228;&#154;&#131;   > 90 63 E5 9A 83 01 00 00 E0 DE E4 9A 83 01 00 00 
{101} normal block at 0x000001839AE4E180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001839AE50590, 16 bytes long.
 Data: < &#201;&#227;&#154;&#131;           > 00 C9 E3 9A 83 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001839AE3C900, 40 bytes long.
 Data: <  &#229;&#154;&#131;    &#225;&#228;&#154;&#131;   > 90 05 E5 9A 83 01 00 00 80 E1 E4 9A 83 01 00 00 
{78} normal block at 0x000001839AE503B0, 16 bytes long.
 Data: < &#234;;v&#247;           > 80 EA 3B 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001839AE50810, 16 bytes long.
 Data: <@&#233;;v&#247;           > 40 E9 3B 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001839AE50310, 16 bytes long.
 Data: <&#248;W8v&#247;           > F8 57 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001839AE50770, 16 bytes long.
 Data: <&#216;W8v&#247;           > D8 57 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001839AE4FD70, 16 bytes long.
 Data: <P 8v&#247;           > 50 04 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001839AE506D0, 16 bytes long.
 Data: <0 8v&#247;           > 30 04 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001839AE4FEB0, 16 bytes long.
 Data: <&#224; 8v&#247;           > E0 02 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001839AE4FAA0, 16 bytes long.
 Data: <  8v&#247;           > 10 04 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001839AE4FD20, 16 bytes long.
 Data: <p 8v&#247;           > 70 04 38 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001839AE4FE60, 16 bytes long.
 Data: < &#192;6v&#247;           > 18 C0 36 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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