Task 38669547

Name test_444-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND5355_0
Workunit 31611881
Created 25 Oct 2026, 14:53:24 UTC
Sent 25 Oct 2026, 14:53:30 UTC
Report deadline 30 Oct 2026, 14:53:30 UTC
Received 25 Oct 2026, 16:38:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629688
Run time 51 min 36 sec
CPU time 50 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,115.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.16 MB
Peak swap size 9.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:47:35 (7536): wrapper (7.9.26016): starting
16:47:35 (7536): 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
16:47:36 (7536): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:47:36 (7536): 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\17\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\17\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
17:38:35 (7536): C:/Windows/system32/cmd.exe exited; CPU time 3014.734375
17:38:35 (7536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 48156053 bytes.
Dumping objects ->
{3835521} normal block at 0x000001342C244AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001342C244000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001342C244150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835488} normal block at 0x000001342C2441C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000001342C243EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835446} normal block at 0x000001342DF7FE20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x000001342DFE2150, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835432} normal block at 0x000001342C1F11E0, 8 bytes long.
 Data: <   ,4   > 00 00 18 2C 34 01 00 00 
{3834686} normal block at 0x000001342DFE2620, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001342C1F1A50, 8 bytes long.
 Data: < v .4   > 00 76 02 2E 34 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001342C1EBF10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001342C1E5B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001342C1F8FC0, 16 bytes long.
 Data: <&#184;&#161; ,4           > B8 A1 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001342C1F9100, 16 bytes long.
 Data: < &#161; ,4           > 90 A1 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001342C1F5220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001342C1F9560, 16 bytes long.
 Data: <h&#161; ,4           > 68 A1 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001342C1F8F70, 16 bytes long.
 Data: <@&#161; ,4           > 40 A1 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001342C1F9790, 16 bytes long.
 Data: < &#161; ,4           > 18 A1 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001342C1F8F20, 16 bytes long.
 Data: <&#240;&#160; ,4           > F0 A0 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001342C1F3210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001342C1F8ED0, 16 bytes long.
 Data: <XP ,4           > 58 50 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001342C1F5100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001342C1F91F0, 16 bytes long.
 Data: <0P ,4           > 30 50 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001342C1F94C0, 16 bytes long.
 Data: < P ,4           > 08 50 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001342C1F9380, 16 bytes long.
 Data: <&#224;O ,4           > E0 4F 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001342C1F9DD0, 16 bytes long.
 Data: <&#184;O ,4           > B8 4F 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001342C1F9D30, 16 bytes long.
 Data: < O ,4           > 90 4F 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001342C1F9D80, 16 bytes long.
 Data: <hO ,4           > 68 4F 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001342C1F50A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001342C1F9CE0, 16 bytes long.
 Data: <@O ,4           > 40 4F 1E 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001342C1E4F40, 320 bytes long.
 Data: <&#224;&#156; ,4   &#160;P ,4   > E0 9C 1F 2C 34 01 00 00 A0 50 1F 2C 34 01 00 00 
{276} normal block at 0x000001342C1F91A0, 16 bytes long.
 Data: <&#208;&#160; ,4           > D0 A0 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001342C1F99C0, 16 bytes long.
 Data: <&#168;&#160; ,4           > A8 A0 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001342C1F5160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001342C1F9150, 16 bytes long.
 Data: < &#160; ,4           > 80 A0 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001342C1F51C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001342C1F9650, 16 bytes long.
 Data: <&#200;&#159; ,4           > C8 9F 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001342C1F9470, 16 bytes long.
 Data: <&#160;&#159; ,4           > A0 9F 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001342C1F9BA0, 16 bytes long.
 Data: <x&#159; ,4           > 78 9F 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001342C1F90B0, 16 bytes long.
 Data: <P&#159; ,4           > 50 9F 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001342C1F9C90, 16 bytes long.
 Data: <(&#159; ,4           > 28 9F 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001342C1F9B50, 16 bytes long.
 Data: < &#159; ,4           > 00 9F 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001342C1F9B00, 16 bytes long.
 Data: < 5 ,4           > 90 35 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001342C1F3590, 40 bytes long.
 Data: < &#155; ,4    &#254;&#247;-4   > 00 9B 1F 2C 34 01 00 00 20 FE F7 2D 34 01 00 00 
{262} normal block at 0x000001342C1F9600, 16 bytes long.
 Data: <&#224;&#158; ,4           > E0 9E 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001342C1F9BF0, 16 bytes long.
 Data: <&#184;&#158; ,4           > B8 9E 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001342C1F4EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001342C1F9E20, 16 bytes long.
 Data: < &#158; ,4           > 90 9E 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001342C1F9E90, 992 bytes long.
 Data: < &#158; ,4   &#192;N ,4   > 20 9E 1F 2C 34 01 00 00 C0 4E 1F 2C 34 01 00 00 
{94} normal block at 0x000001342C1F5040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001342C1F0EC0, 16 bytes long.
 Data: <01 ,4           > 30 31 1F 2C 34 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001342C1F3130, 40 bytes long.
 Data: <&#192;  ,4   @P ,4   > C0 0E 1F 2C 34 01 00 00 40 50 1F 2C 34 01 00 00 
{71} normal block at 0x000001342C1F18C0, 16 bytes long.
 Data: < &#234;&#176;;&#247;           > 80 EA B0 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001342C1F1B90, 16 bytes long.
 Data: <@&#233;&#176;;&#247;           > 40 E9 B0 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001342C1F1870, 16 bytes long.
 Data: <&#248;W&#173;;&#247;           > F8 57 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001342C1F0D80, 16 bytes long.
 Data: <&#216;W&#173;;&#247;           > D8 57 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001342C1F1C80, 16 bytes long.
 Data: <P &#173;;&#247;           > 50 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001342C1F0F10, 16 bytes long.
 Data: <0 &#173;;&#247;           > 30 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001342C1F14B0, 16 bytes long.
 Data: <&#224; &#173;;&#247;           > E0 02 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001342C1F1280, 16 bytes long.
 Data: <  &#173;;&#247;           > 10 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001342C1F1550, 16 bytes long.
 Data: <p &#173;;&#247;           > 70 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001342C1F1CD0, 16 bytes long.
 Data: < &#192;&#171;;&#247;           > 18 C0 AB 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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