Task 38605541

Name BACE_A15_A06_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND5035_0
Workunit 31559410
Created 13 Apr 2026, 20:38:15 UTC
Sent 13 Apr 2026, 20:38:21 UTC
Report deadline 18 Apr 2026, 20:38:21 UTC
Received 15 Apr 2026, 2:48:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 6 hours 46 min 7 sec
CPU time 6 hours 1 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.09 MB
Peak swap size 11.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:04:08 (10812): wrapper (7.9.26016): starting
21:04:08 (10812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A06_0.pdb
QB_A15_A06_0.xml
QB_A15_A06.inpcrd
QB_A15_A06_input.yaml
QB_A15_A06.pdb
QB_A15_A06.prmtop
QB_A15_A06_sys.xml
run.bat
run.sh
21:04:22 (10812): Library/usr/bin/tar.exe exited; CPU time 0.156250
21:04:51 (10812): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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: Exiting with failure status due to previous errors
04:47:36 (10812): C:/Windows/system32/cmd.exe exited; CPU time 21682.609375
04:47:36 (10812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 687156019 bytes.
Dumping objects ->
{3835218} normal block at 0x0000021ACE430AE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x0000021ACE575160, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x0000021ACE574B60, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x0000021ACE574AA0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x0000021ACE574C80, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x0000021ACE4312C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x0000021ACE450790, 140 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) : {3835128} normal block at 0x0000021ACC8471E0, 8 bytes long.
 Data: <  }&#204;    > 00 00 7D CC 1A 02 00 00 
{3834530} normal block at 0x0000021ACE450A00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000021ACC846BA0, 8 bytes long.
 Data: < e_&#206;    > 90 65 5F CE 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021ACC851870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021ACC84C770, 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 0x0000021ACC853170, 16 bytes long.
 Data: <h9&#133;&#204;            > 68 39 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021ACC8535D0, 16 bytes long.
 Data: <@9&#133;&#204;            > 40 39 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021ACC84D640, 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 0x0000021ACC853080, 16 bytes long.
 Data: < 9&#133;&#204;            > 18 39 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021ACC852F40, 16 bytes long.
 Data: <&#240;8&#133;&#204;            > F0 38 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021ACC853030, 16 bytes long.
 Data: <&#200;8&#133;&#204;            > C8 38 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021ACC852C20, 16 bytes long.
 Data: <&#160;8&#133;&#204;            > A0 38 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021ACC84B6C0, 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 0x0000021ACC853580, 16 bytes long.
 Data: < &#199;&#132;&#204;            > 08 C7 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021ACC84CF20, 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 0x0000021ACC8529A0, 16 bytes long.
 Data: <&#224;&#198;&#132;&#204;            > E0 C6 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021ACC852EF0, 16 bytes long.
 Data: <&#184;&#198;&#132;&#204;            > B8 C6 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021ACC852D10, 16 bytes long.
 Data: < &#198;&#132;&#204;            > 90 C6 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021ACC852B30, 16 bytes long.
 Data: <h&#198;&#132;&#204;            > 68 C6 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021ACC852E50, 16 bytes long.
 Data: <@&#198;&#132;&#204;            > 40 C6 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021ACC8530D0, 16 bytes long.
 Data: < &#198;&#132;&#204;            > 18 C6 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021ACC84D5E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000021ACC8533A0, 16 bytes long.
 Data: <&#240;&#197;&#132;&#204;            > F0 C5 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021ACC84C5F0, 320 bytes long.
 Data: <&#160;3&#133;&#204;    &#224;&#213;&#132;&#204;    > A0 33 85 CC 1A 02 00 00 E0 D5 84 CC 1A 02 00 00 
{270} normal block at 0x0000021ACC852950, 16 bytes long.
 Data: < 8&#133;&#204;            > 80 38 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021ACC853530, 16 bytes long.
 Data: <X8&#133;&#204;            > 58 38 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021ACC84CC20, 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 0x0000021ACC852CC0, 16 bytes long.
 Data: <08&#133;&#204;            > 30 38 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021ACC84D1C0, 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 0x0000021ACC852AE0, 16 bytes long.
 Data: <x7&#133;&#204;            > 78 37 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021ACC8528B0, 16 bytes long.
 Data: <P7&#133;&#204;            > 50 37 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021ACC852860, 16 bytes long.
 Data: <(7&#133;&#204;            > 28 37 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021ACC853350, 16 bytes long.
 Data: < 7&#133;&#204;            > 00 37 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021ACC853490, 16 bytes long.
 Data: <&#216;6&#133;&#204;            > D8 36 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021ACC853300, 16 bytes long.
 Data: <&#176;6&#133;&#204;            > B0 36 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021ACC852900, 16 bytes long.
 Data: <&#240;&#184;&#132;&#204;            > F0 B8 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021ACC84B8F0, 40 bytes long.
 Data: < )&#133;&#204;    &#192; C&#206;    > 00 29 85 CC 1A 02 00 00 C0 12 43 CE 1A 02 00 00 
{256} normal block at 0x0000021ACC852D60, 16 bytes long.
 Data: < 6&#133;&#204;            > 90 36 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021ACC852A90, 16 bytes long.
 Data: <h6&#133;&#204;            > 68 36 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021ACC84CC80, 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 0x0000021ACC852810, 16 bytes long.
 Data: <@6&#133;&#204;            > 40 36 85 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021ACC853640, 992 bytes long.
 Data: < (&#133;&#204;     &#204;&#132;&#204;    > 10 28 85 CC 1A 02 00 00 80 CC 84 CC 1A 02 00 00 
{88} normal block at 0x0000021ACC84D160, 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 0x0000021ACC846FB0, 16 bytes long.
 Data: <`&#185;&#132;&#204;            > 60 B9 84 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021ACC84B960, 40 bytes long.
 Data: <&#176;o&#132;&#204;    `&#209;&#132;&#204;    > B0 6F 84 CC 1A 02 00 00 60 D1 84 CC 1A 02 00 00 
{65} normal block at 0x0000021ACC846970, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021ACC846600, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021ACC847320, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021ACC846C40, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021ACC846D30, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021ACC846CE0, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021ACC846740, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021ACC847140, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021ACC846F10, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021ACC847500, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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