Task 38669467

Name test_1-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND4346_1
Workunit 31611762
Created 25 Oct 2026, 14:39:58 UTC
Sent 25 Oct 2026, 14:40:02 UTC
Report deadline 30 Oct 2026, 14:40:02 UTC
Received 25 Oct 2026, 17:11:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 43 min 24 sec
CPU time 39 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,717.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.11 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:28:48 (15792): wrapper (7.9.26016): starting
17:28:48 (15792): 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
17:28:49 (15792): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:28:49 (15792): 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\7\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\7\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
18:11:05 (15792): C:/Windows/system32/cmd.exe exited; CPU time 2384.390625
18:11:05 (15792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 37316821 bytes.
Dumping objects ->
{3835286} normal block at 0x0000021C7EFF5280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000021C7EFF5050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000021C7EFF5210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x0000021C7EFF4F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000021C7EFF4F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x0000021C7F9CB510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000021C7EFDE770, 235 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) : {3835197} normal block at 0x0000021C7EFEE430, 8 bytes long.
 Data: <  I     > 00 00 49 7F 1C 02 00 00 
{3834575} normal block at 0x0000021C7EFDE8A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000021C7EFED940, 8 bytes long.
 Data: <&#160;K&#162;     > A0 4B A2 7F 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000021C7EFF15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C7EFE59A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000021C7EFF6640, 16 bytes long.
 Data: <&#168;l&#255;~            > A8 6C FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C7EFF5BA0, 16 bytes long.
 Data: < l&#255;~            > 80 6C FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C7EFF0160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000021C7EFF5EC0, 16 bytes long.
 Data: <Xl&#255;~            > 58 6C FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C7EFF61E0, 16 bytes long.
 Data: <0l&#255;~            > 30 6C FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C7EFF6410, 16 bytes long.
 Data: < l&#255;~            > 08 6C FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C7EFF6550, 16 bytes long.
 Data: <&#224;k&#255;~            > E0 6B FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C7EFF5440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000021C7EFF5C90, 16 bytes long.
 Data: <&#232;&#241;&#253;~            > E8 F1 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C7EFEF8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000021C7EFF60F0, 16 bytes long.
 Data: <&#192;&#241;&#253;~            > C0 F1 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C7EFF6910, 16 bytes long.
 Data: < &#241;&#253;~            > 98 F1 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C7EFF5DD0, 16 bytes long.
 Data: <p&#241;&#253;~            > 70 F1 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C7EFF6730, 16 bytes long.
 Data: <H&#241;&#253;~            > 48 F1 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021C7EFF5B00, 16 bytes long.
 Data: < &#241;&#253;~            > 20 F1 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C7EFF60A0, 16 bytes long.
 Data: <&#248;&#240;&#253;~            > F8 F0 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C7EFEFE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000021C7EFF64B0, 16 bytes long.
 Data: <&#208;&#240;&#253;~            > D0 F0 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C7EFDF0D0, 320 bytes long.
 Data: <&#176;d&#255;~    `&#254;&#254;~    > B0 64 FF 7E 1C 02 00 00 60 FE FE 7E 1C 02 00 00 
{269} normal block at 0x0000021C7EFF63C0, 16 bytes long.
 Data: <&#192;k&#255;~            > C0 6B FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C7EFF62D0, 16 bytes long.
 Data: < k&#255;~            > 98 6B FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C7EFEF980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000021C7EFF6230, 16 bytes long.
 Data: <pk&#255;~            > 70 6B FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C7EFEF9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000021C7EFF6320, 16 bytes long.
 Data: <&#184;j&#255;~            > B8 6A FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C7EFF6870, 16 bytes long.
 Data: < j&#255;~            > 90 6A FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C7EFF6500, 16 bytes long.
 Data: <hj&#255;~            > 68 6A FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C7EFF66E0, 16 bytes long.
 Data: <@j&#255;~            > 40 6A FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021C7EFF6820, 16 bytes long.
 Data: < j&#255;~            > 18 6A FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C7EFF5F10, 16 bytes long.
 Data: <&#240;i&#255;~            > F0 69 FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021C7EFF6050, 16 bytes long.
 Data: <&#240;R&#255;~            > F0 52 FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021C7EFF52F0, 40 bytes long.
 Data: <P`&#255;~     &#181;&#156;     > 50 60 FF 7E 1C 02 00 00 10 B5 9C 7F 1C 02 00 00 
{255} normal block at 0x0000021C7EFF65A0, 16 bytes long.
 Data: <&#208;i&#255;~            > D0 69 FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021C7EFF6690, 16 bytes long.
 Data: <&#168;i&#255;~            > A8 69 FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021C7EFEF6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000021C7EFF5FB0, 16 bytes long.
 Data: < i&#255;~            > 80 69 FF 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021C7EFF6980, 992 bytes long.
 Data: <&#176;_&#255;~    &#224;&#246;&#254;~    > B0 5F FF 7E 1C 02 00 00 E0 F6 FE 7E 1C 02 00 00 
{87} normal block at 0x0000021C7EFEF860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000021C7EFED800, 16 bytes long.
 Data: < &#215;&#253;~            > 00 D7 FD 7E 1C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000021C7EFDD700, 40 bytes long.
 Data: < &#216;&#254;~    `&#248;&#254;~    > 00 D8 FE 7E 1C 02 00 00 60 F8 FE 7E 1C 02 00 00 
{64} normal block at 0x0000021C7EFEDF30, 16 bytes long.
 Data: < &#234;&#202;&#215;&#246;           > 80 EA CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C7EFEE3E0, 16 bytes long.
 Data: <@&#233;&#202;&#215;&#246;           > 40 E9 CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C7EFEDA80, 16 bytes long.
 Data: <&#248;W&#199;&#215;&#246;           > F8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C7EFEDE40, 16 bytes long.
 Data: <&#216;W&#199;&#215;&#246;           > D8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021C7EFED710, 16 bytes long.
 Data: <P &#199;&#215;&#246;           > 50 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021C7EFED990, 16 bytes long.
 Data: <0 &#199;&#215;&#246;           > 30 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021C7EFEDDF0, 16 bytes long.
 Data: <&#224; &#199;&#215;&#246;           > E0 02 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021C7EFEDEE0, 16 bytes long.
 Data: <  &#199;&#215;&#246;           > 10 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021C7EFED9E0, 16 bytes long.
 Data: <p &#199;&#215;&#246;           > 70 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021C7EFEE2A0, 16 bytes long.
 Data: < &#192;&#197;&#215;&#246;           > 18 C0 C5 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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