Task 38686812

Name test_74-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7783_0
Workunit 31628224
Created 28 Oct 2026, 4:31:45 UTC
Sent 28 Oct 2026, 4:31:53 UTC
Report deadline 2 Nov 2026, 4:31:53 UTC
Received 28 Oct 2026, 9:31:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 31 min 21 sec
CPU time 1 hours 17 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.90 MB
Peak swap size 5.23 GB
Peak disk usage 3.40 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:01:50 (7332): wrapper (7.9.26016): starting
01:01:50 (7332): 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
01:01:54 (7332): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:01:54 (7332): 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\2\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\2\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
02:29:58 (7332): C:/Windows/system32/cmd.exe exited; CPU time 4663.000000
02:29:58 (7332): 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: 77606803 bytes.
Dumping objects ->
{3835221} normal block at 0x000002D1E2540A20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002D1E2541580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000002D1E2540E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000002D1E25412E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000002D1E2540CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000002D1E25EBF00, 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) : {3835133} normal block at 0x000002D1E0A85CC0, 8 bytes long.
 Data: <  &#162;&#224;&#209;   > 00 00 A2 E0 D1 02 00 00 
{3833949} normal block at 0x000002D1E0A863F0, 8 bytes long.
 Data: < &#233;T&#226;&#209;   > 10 E9 54 E2 D1 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002D1E0A90140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D1E0A7B320, 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 0x000002D1E0A91A40, 16 bytes long.
 Data: < 7&#169;&#224;&#209;           > 88 37 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D1E0A91770, 16 bytes long.
 Data: <`7&#169;&#224;&#209;           > 60 37 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D1E0A8B0C0, 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 0x000002D1E0A919F0, 16 bytes long.
 Data: <87&#169;&#224;&#209;           > 38 37 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D1E0A912C0, 16 bytes long.
 Data: < 7&#169;&#224;&#209;           > 10 37 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D1E0A918B0, 16 bytes long.
 Data: <&#232;6&#169;&#224;&#209;           > E8 36 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D1E0A91E50, 16 bytes long.
 Data: <&#192;6&#169;&#224;&#209;           > C0 36 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D1E0A8CAD0, 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 0x000002D1E0A91E00, 16 bytes long.
 Data: < &#191;&#167;&#224;&#209;           > 88 BF A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D1E0A8B120, 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 0x000002D1E0A91AE0, 16 bytes long.
 Data: <`&#191;&#167;&#224;&#209;           > 60 BF A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D1E0A91810, 16 bytes long.
 Data: <8&#191;&#167;&#224;&#209;           > 38 BF A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D1E0A91860, 16 bytes long.
 Data: < &#191;&#167;&#224;&#209;           > 10 BF A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D1E0A91450, 16 bytes long.
 Data: <&#232;&#190;&#167;&#224;&#209;           > E8 BE A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D1E0A91DB0, 16 bytes long.
 Data: <&#192;&#190;&#167;&#224;&#209;           > C0 BE A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D1E0A91090, 16 bytes long.
 Data: < &#190;&#167;&#224;&#209;           > 98 BE A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D1E0A8B480, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000002D1E0A91270, 16 bytes long.
 Data: <p&#190;&#167;&#224;&#209;           > 70 BE A7 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D1E0A7BE70, 320 bytes long.
 Data: <p &#169;&#224;&#209;    &#180;&#168;&#224;&#209;   > 70 12 A9 E0 D1 02 00 00 80 B4 A8 E0 D1 02 00 00 
{270} normal block at 0x000002D1E0A91D10, 16 bytes long.
 Data: <&#160;6&#169;&#224;&#209;           > A0 36 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D1E0A91FE0, 16 bytes long.
 Data: <x6&#169;&#224;&#209;           > 78 36 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D1E0A8B360, 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 0x000002D1E0A91F40, 16 bytes long.
 Data: <P6&#169;&#224;&#209;           > 50 36 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D1E0A8AFA0, 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 0x000002D1E0A91590, 16 bytes long.
 Data: < 5&#169;&#224;&#209;           > 98 35 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D1E0A91CC0, 16 bytes long.
 Data: <p5&#169;&#224;&#209;           > 70 35 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D1E0A919A0, 16 bytes long.
 Data: <H5&#169;&#224;&#209;           > 48 35 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D1E0A91F90, 16 bytes long.
 Data: < 5&#169;&#224;&#209;           > 20 35 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D1E0A91C70, 16 bytes long.
 Data: <&#248;4&#169;&#224;&#209;           > F8 34 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D1E0A91180, 16 bytes long.
 Data: <&#208;4&#169;&#224;&#209;           > D0 34 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D1E0A91B80, 16 bytes long.
 Data: <`&#202;&#168;&#224;&#209;           > 60 CA A8 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D1E0A8CA60, 40 bytes long.
 Data: <  &#169;&#224;&#209;    &#191;^&#226;&#209;   > 80 1B A9 E0 D1 02 00 00 00 BF 5E E2 D1 02 00 00 
{256} normal block at 0x000002D1E0A91D60, 16 bytes long.
 Data: <&#176;4&#169;&#224;&#209;           > B0 34 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D1E0A91C20, 16 bytes long.
 Data: < 4&#169;&#224;&#209;           > 88 34 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D1E0A8AB80, 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 0x000002D1E0A91950, 16 bytes long.
 Data: <`4&#169;&#224;&#209;           > 60 34 A9 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002D1E0A93460, 992 bytes long.
 Data: <P &#169;&#224;&#209;    &#171;&#168;&#224;&#209;   > 50 19 A9 E0 D1 02 00 00 80 AB A8 E0 D1 02 00 00 
{88} normal block at 0x000002D1E0A8B3C0, 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 0x000002D1E0A85F90, 16 bytes long.
 Data: < &#204;&#168;&#224;&#209;           > 90 CC A8 E0 D1 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002D1E0A8CC90, 40 bytes long.
 Data: < _&#168;&#224;&#209;   &#192;&#179;&#168;&#224;&#209;   > 90 5F A8 E0 D1 02 00 00 C0 B3 A8 E0 D1 02 00 00 
{65} normal block at 0x000002D1E0A86530, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D1E0A86300, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D1E0A868F0, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D1E0A863A0, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D1E0A85C70, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D1E0A85B80, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D1E0A86710, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D1E0A85C20, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D1E0A868A0, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D1E0A85B30, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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