Task 38649819

Name test_763-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND0444_0
Workunit 31594394
Created 23 Oct 2026, 22:09:27 UTC
Sent 23 Oct 2026, 22:29:38 UTC
Report deadline 28 Oct 2026, 22:29:38 UTC
Received 24 Oct 2026, 3:42:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654491
Run time 1 hours 38 min 42 sec
CPU time 1 hours 31 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.45 MB
Peak swap size 6.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:41:27 (10364): wrapper (7.9.26016): starting
09:41:27 (10364): 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
09:41:29 (10364): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:41:29 (10364): 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\6\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\6\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835522} normal block at 0x000001B61213E940, 8 bytes long.
 Data: <        > 00 00 11 12 B6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834082} normal block at 0x000001B614114FA0, 1080 bytes long.
 Data: <                > C0 20 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001B612142D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:07:09 (28596): wrapper (7.9.26016): starting
12:07:09 (28596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#199;&#207;&#192;&#167; &#181;&#240;&#183;&#186;&#197;&#205;&#184;&#174; &#182;&#199;&#180;&#194; &#198;&#196;&#192;&#207; C:\ProgramData\BOINC\slots\6\tmp&#192;&#204;(&#176;&#161;) &#192;&#204;&#185;&#204; &#192;&#214;&#189;&#192;&#180;&#207;&#180;&#217;.
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
12:41:05 (28596): C:/Windows/system32/cmd.exe exited; CPU time 1907.625000
12:41:05 (28596): 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: 40614706 bytes.
Dumping objects ->
{1839} normal block at 0x0000021BE9EA5AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1828} normal block at 0x0000021BE9EA5700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1817} normal block at 0x0000021BE9EA5A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1806} normal block at 0x0000021BE9EA5D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1795} normal block at 0x0000021BE9EA57E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1764} normal block at 0x0000021BE9E8F660, 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) : {1751} normal block at 0x0000021BE9EA6C00, 8 bytes long.
 Data: <        > 00 00 E4 E9 1B 02 00 00 
{312} normal block at 0x0000021BE9EA6F70, 8 bytes long.
 Data: < t      > A0 74 EA E9 1B 02 00 00 
{303} normal block at 0x0000021BE9E96A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000021BE9EA6D90, 16 bytes long.
 Data: < s              > A8 73 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000021BE9EA66B0, 16 bytes long.
 Data: < s              > 80 73 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021BE9E9E4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000021BE9EA6660, 16 bytes long.
 Data: <Xs              > 58 73 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021BE9EA6200, 16 bytes long.
 Data: <0s              > 30 73 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021BE9EA6610, 16 bytes long.
 Data: < s              > 08 73 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021BE9EA7010, 16 bytes long.
 Data: < r              > E0 72 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021BE9EA5A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000021BE9EA69D0, 16 bytes long.
 Data: <x               > 78 F8 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021BE9E9DC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000021BE9EA65C0, 16 bytes long.
 Data: <P               > 50 F8 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021BE9EA6340, 16 bytes long.
 Data: <(               > 28 F8 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BE9EA67A0, 16 bytes long.
 Data: <                > 00 F8 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BE9EA6430, 16 bytes long.
 Data: <                > D8 F7 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BE9EA6570, 16 bytes long.
 Data: <                > B0 F7 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021BE9EA61B0, 16 bytes long.
 Data: <                > 88 F7 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021BE9E9DA30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000021BE9EA6BB0, 16 bytes long.
 Data: <`               > 60 F7 E9 E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021BE9E9F760, 320 bytes long.
 Data: < k      0       > B0 6B EA E9 1B 02 00 00 30 DA E9 E9 1B 02 00 00 
{282} normal block at 0x0000021BE9EA6520, 16 bytes long.
 Data: < r              > C0 72 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BE9EA60C0, 16 bytes long.
 Data: < r              > 98 72 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BE9E9DF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000021BE9EA6CF0, 16 bytes long.
 Data: <pr              > 70 72 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021BE9E9DA90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000021BE9EA6480, 16 bytes long.
 Data: < q              > B8 71 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021BE9EA67F0, 16 bytes long.
 Data: < q              > 90 71 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BE9EA63E0, 16 bytes long.
 Data: <hq              > 68 71 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BE9EA62F0, 16 bytes long.
 Data: <@q              > 40 71 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BE9EA6ED0, 16 bytes long.
 Data: < q              > 18 71 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BE9EA6160, 16 bytes long.
 Data: < p              > F0 70 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021BE9EA6250, 16 bytes long.
 Data: < [              > D0 5B EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BE9EA5BD0, 40 bytes long.
 Data: <Pb      `       > 50 62 EA E9 1B 02 00 00 60 F6 E8 E9 1B 02 00 00 
{268} normal block at 0x0000021BE9EA6110, 16 bytes long.
 Data: < p              > D0 70 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BE9EA6390, 16 bytes long.
 Data: < p              > A8 70 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BE9E9DFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000021BE9EA6B60, 16 bytes long.
 Data: < p              > 80 70 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BE9EA7080, 992 bytes long.
 Data: <`k              > 60 6B EA E9 1B 02 00 00 D0 DF E9 E9 1B 02 00 00 
{100} normal block at 0x0000021BE9E9E1B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000021BE9EA0E70, 16 bytes long.
 Data: < Y              > A0 59 EA E9 1B 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000021BE9EA59A0, 40 bytes long.
 Data: <p               > 70 0E EA E9 1B 02 00 00 B0 E1 E9 E9 1B 02 00 00 
{75} normal block at 0x0000021BE9EA0510, 16 bytes long.
 Data: <                > 80 EA 02 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021BE9EA0D80, 16 bytes long.
 Data: <@               > 40 E9 02 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021BE9EA0010, 16 bytes long.
 Data: < W              > F8 57 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021BE9E9FFC0, 16 bytes long.
 Data: < W              > D8 57 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021BE9EA0E20, 16 bytes long.
 Data: <P               > 50 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021BE9EA0A10, 16 bytes long.
 Data: <0               > 30 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021BE9EA0420, 16 bytes long.
 Data: <                > E0 02 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BE9E9FF20, 16 bytes long.
 Data: <                > 10 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BE9EA09C0, 16 bytes long.
 Data: <p               > 70 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BE9EA0D30, 16 bytes long.
 Data: <                > 18 C0 FD D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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