Task 38656108

Name test_103-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1752_0
Workunit 31599853
Created 24 Oct 2026, 10:19:46 UTC
Sent 24 Oct 2026, 10:19:52 UTC
Report deadline 29 Oct 2026, 10:19:52 UTC
Received 25 Oct 2026, 3:20:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630490
Run time 3 hours 4 min 23 sec
CPU time 3 hours 4 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,150.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 840.89 MB
Peak swap size 3.70 GB
Peak disk usage 4.38 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:17:40 (9684): wrapper (7.9.26016): starting
01:17:40 (9684): 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
01:17:47 (9684): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:17:47 (9684): 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\3\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\3\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) : {3835448} normal block at 0x000001FF5FCECEA0, 8 bytes long.
 Data: <   _    > 00 00 C7 5F FF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001FF5FCCECC0, 1080 bytes long.
 Data: <4       (       > 34 1A 00 00 CD CD CD CD 28 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FF5FCDD460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:12:21 (20484): wrapper (7.9.26016): starting
02:12:21 (20484): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850131} normal block at 0x000002500613CA90, 8 bytes long.
 Data: <  E P   > 00 00 45 06 50 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x00000250061674E0, 1080 bytes long.
 Data: <xW      T       > 78 57 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000025006139A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:09:05 (9852): wrapper (7.9.26016): starting
02:09:05 (9852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\3\tmp" existiert bereits.
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
04:19:18 (9852): C:/Windows/system32/cmd.exe exited; CPU time 7141.953125
04:19:18 (9852): 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: 154034648 bytes.
Dumping objects ->
{3850219} normal block at 0x00000123C9460920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850208} normal block at 0x00000123C9460A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850197} normal block at 0x00000123C9461330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850186} normal block at 0x00000123C9461250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850175} normal block at 0x00000123C94608B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850144} normal block at 0x00000123C9565990, 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) : {3850131} normal block at 0x00000123C76DE290, 8 bytes long.
 Data: <   &#201;#   > 00 00 18 C9 23 01 00 00 
{3848656} normal block at 0x00000123C76DE600, 8 bytes long.
 Data: <&#160;&#206;^&#201;#   > A0 CE 5E C9 23 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000123C76CDE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000123C76C7070, 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 0x00000123C76DE790, 16 bytes long.
 Data: <&#232;&#240;m&#199;#           > E8 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000123C76DE380, 16 bytes long.
 Data: <&#192;&#240;m&#199;#           > C0 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000123C76DFB90, 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 0x00000123C76DE150, 16 bytes long.
 Data: < &#240;m&#199;#           > 98 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000123C76DE100, 16 bytes long.
 Data: <p&#240;m&#199;#           > 70 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000123C76DE4C0, 16 bytes long.
 Data: <H&#240;m&#199;#           > 48 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000123C76DE330, 16 bytes long.
 Data: < &#240;m&#199;#           > 20 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000123C76D8DF0, 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 0x00000123C76DE2E0, 16 bytes long.
 Data: <&#248;&#234;m&#199;#           > F8 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000123C76DF290, 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 0x00000123C76DDB10, 16 bytes long.
 Data: <&#208;&#234;m&#199;#           > D0 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000123C76DE5B0, 16 bytes long.
 Data: <&#168;&#234;m&#199;#           > A8 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000123C76DE240, 16 bytes long.
 Data: < &#234;m&#199;#           > 80 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000123C76DDC00, 16 bytes long.
 Data: <X&#234;m&#199;#           > 58 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000123C76DE1F0, 16 bytes long.
 Data: <0&#234;m&#199;#           > 30 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000123C76DE970, 16 bytes long.
 Data: < &#234;m&#199;#           > 08 EA 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000123C76D6600, 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 0x00000123C76DE6F0, 16 bytes long.
 Data: <&#224;&#233;m&#199;#           > E0 E9 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000123C76DE9E0, 320 bytes long.
 Data: <&#240;&#230;m&#199;#    fm&#199;#   > F0 E6 6D C7 23 01 00 00 00 66 6D C7 23 01 00 00 
{282} normal block at 0x00000123C76DE0B0, 16 bytes long.
 Data: < &#240;m&#199;#           > 00 F0 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000123C76DDED0, 16 bytes long.
 Data: <&#216;&#239;m&#199;#           > D8 EF 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000123C76D6480, 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 0x00000123C76DE6A0, 16 bytes long.
 Data: <&#176;&#239;m&#199;#           > B0 EF 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000123C76D5D00, 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 0x00000123C76DDE80, 16 bytes long.
 Data: <&#248;&#238;m&#199;#           > F8 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000123C76DE060, 16 bytes long.
 Data: <&#208;&#238;m&#199;#           > D0 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000123C76DE920, 16 bytes long.
 Data: <&#168;&#238;m&#199;#           > A8 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000123C76DE7E0, 16 bytes long.
 Data: < &#238;m&#199;#           > 80 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000123C76DDE30, 16 bytes long.
 Data: <X&#238;m&#199;#           > 58 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000123C76DDDE0, 16 bytes long.
 Data: <0&#238;m&#199;#           > 30 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000123C76DDF20, 16 bytes long.
 Data: <  m&#199;#           > 80 8D 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000123C76D8D80, 40 bytes long.
 Data: < &#223;m&#199;#    YV&#201;#   > 20 DF 6D C7 23 01 00 00 90 59 56 C9 23 01 00 00 
{268} normal block at 0x00000123C76DDF70, 16 bytes long.
 Data: < &#238;m&#199;#           > 10 EE 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000123C76DE830, 16 bytes long.
 Data: <&#232;&#237;m&#199;#           > E8 ED 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000123C76D6720, 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 0x00000123C76DE010, 16 bytes long.
 Data: <&#192;&#237;m&#199;#           > C0 ED 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000123C76DEDC0, 992 bytes long.
 Data: < &#224;m&#199;#    gm&#199;#   > 10 E0 6D C7 23 01 00 00 20 67 6D C7 23 01 00 00 
{100} normal block at 0x00000123C76D5D60, 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 0x00000123C76CEE10, 16 bytes long.
 Data: <&#176; m&#199;#           > B0 8F 6D C7 23 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000123C76D8FB0, 40 bytes long.
 Data: < &#238;l&#199;#   `]m&#199;#   > 10 EE 6C C7 23 01 00 00 60 5D 6D C7 23 01 00 00 
{77} normal block at 0x00000123C76CED70, 16 bytes long.
 Data: < &#234;&#188;&#175;&#246;           > 80 EA BC AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000123C76CECD0, 16 bytes long.
 Data: <@&#233;&#188;&#175;&#246;           > 40 E9 BC AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000123C76CE820, 16 bytes long.
 Data: <&#248;W&#185;&#175;&#246;           > F8 57 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000123C76CEC80, 16 bytes long.
 Data: <&#216;W&#185;&#175;&#246;           > D8 57 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000123C76CEBE0, 16 bytes long.
 Data: <P &#185;&#175;&#246;           > 50 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000123C76CEB40, 16 bytes long.
 Data: <0 &#185;&#175;&#246;           > 30 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000123C76CEAF0, 16 bytes long.
 Data: <&#224; &#185;&#175;&#246;           > E0 02 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000123C76CE730, 16 bytes long.
 Data: <  &#185;&#175;&#246;           > 10 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000123C76CE6E0, 16 bytes long.
 Data: <p &#185;&#175;&#246;           > 70 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000123C76CE5A0, 16 bytes long.
 Data: < &#192;&#183;&#175;&#246;           > 18 C0 B7 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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