Task 38600096

Name p38_A03_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND0518_1
Workunit 31554874
Created 9 Apr 2026, 0:05:14 UTC
Sent 9 Apr 2026, 0:05:15 UTC
Report deadline 14 Apr 2026, 0:05:15 UTC
Received 9 Apr 2026, 4:50:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 38 min 37 sec
CPU time 4 hours 38 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 628.52 MB
Peak swap size 6.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:20:21 (12680): wrapper (7.9.26016): starting
02:20:21 (12680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
02:20:22 (12680): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:20:22 (12680): 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\0\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\0\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
06:49:39 (12680): C:/Windows/system32/cmd.exe exited; CPU time 16717.093750
06:49:39 (12680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 187286873 bytes.
Dumping objects ->
{3835219} normal block at 0x000001C8736E0A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001C8736E0FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001C8736E07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001C8736E0D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001C8736E0BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001C87378C080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001C873780240, 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) : {3835130} normal block at 0x000001C871C77C50, 8 bytes long.
 Data: <  &#193;q&#200;   > 00 00 C1 71 C8 01 00 00 
{3834530} normal block at 0x000001C873780990, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001C871C77C00, 8 bytes long.
 Data: < &#233;&#213;q&#200;   > 80 E9 D5 71 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C871C80E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C871C68DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001C871C82930, 16 bytes long.
 Data: <&#216;6&#200;q&#200;           > D8 36 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C871C81F30, 16 bytes long.
 Data: <&#176;6&#200;q&#200;           > B0 36 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C871C7D670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001C871C82390, 16 bytes long.
 Data: < 6&#200;q&#200;           > 88 36 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C871C824D0, 16 bytes long.
 Data: <`6&#200;q&#200;           > 60 36 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C871C82890, 16 bytes long.
 Data: <86&#200;q&#200;           > 38 36 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C871C821B0, 16 bytes long.
 Data: < 6&#200;q&#200;           > 10 36 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C871C7C200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001C871C82160, 16 bytes long.
 Data: <&#184;&#208;&#199;q&#200;           > B8 D0 C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C871C7D970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001C871C827F0, 16 bytes long.
 Data: < &#208;&#199;q&#200;           > 90 D0 C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C871C82110, 16 bytes long.
 Data: <h&#208;&#199;q&#200;           > 68 D0 C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C871C81EE0, 16 bytes long.
 Data: <@&#208;&#199;q&#200;           > 40 D0 C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C871C82C50, 16 bytes long.
 Data: < &#208;&#199;q&#200;           > 18 D0 C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C871C820C0, 16 bytes long.
 Data: <&#240;&#207;&#199;q&#200;           > F0 CF C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C871C82700, 16 bytes long.
 Data: <&#200;&#207;&#199;q&#200;           > C8 CF C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C871C7D5B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001C871C828E0, 16 bytes long.
 Data: <&#160;&#207;&#199;q&#200;           > A0 CF C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C871C7CFA0, 320 bytes long.
 Data: <&#224;(&#200;q&#200;   &#176;&#213;&#199;q&#200;   > E0 28 C8 71 C8 01 00 00 B0 D5 C7 71 C8 01 00 00 
{268} normal block at 0x000001C871C82340, 16 bytes long.
 Data: <&#240;5&#200;q&#200;           > F0 35 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C871C82BB0, 16 bytes long.
 Data: <&#200;5&#200;q&#200;           > C8 35 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C871C7D910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001C871C822F0, 16 bytes long.
 Data: <&#160;5&#200;q&#200;           > A0 35 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C871C7D610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001C871C81E90, 16 bytes long.
 Data: <&#232;4&#200;q&#200;           > E8 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C871C81E40, 16 bytes long.
 Data: <&#192;4&#200;q&#200;           > C0 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C871C82020, 16 bytes long.
 Data: < 4&#200;q&#200;           > 98 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C871C82CF0, 16 bytes long.
 Data: <p4&#200;q&#200;           > 70 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C871C822A0, 16 bytes long.
 Data: <H4&#200;q&#200;           > 48 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C871C82840, 16 bytes long.
 Data: < 4&#200;q&#200;           > 20 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C871C826B0, 16 bytes long.
 Data: < &#190;&#199;q&#200;           > 80 BE C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C871C7BE80, 40 bytes long.
 Data: <&#176;&&#200;q&#200;    &#192;xs&#200;   > B0 26 C8 71 C8 01 00 00 80 C0 78 73 C8 01 00 00 
{254} normal block at 0x000001C871C82250, 16 bytes long.
 Data: < 4&#200;q&#200;           > 00 34 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C871C82B10, 16 bytes long.
 Data: <&#216;3&#200;q&#200;           > D8 33 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C871C7D8B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001C871C82A70, 16 bytes long.
 Data: <&#176;3&#200;q&#200;           > B0 33 C8 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C871C833B0, 992 bytes long.
 Data: <p*&#200;q&#200;   &#176;&#216;&#199;q&#200;   > 70 2A C8 71 C8 01 00 00 B0 D8 C7 71 C8 01 00 00 
{86} normal block at 0x000001C871C7D2B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001C871C779D0, 16 bytes long.
 Data: <&#208;&#191;&#199;q&#200;           > D0 BF C7 71 C8 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C871C7BFD0, 40 bytes long.
 Data: <&#208;y&#199;q&#200;   &#176;&#210;&#199;q&#200;   > D0 79 C7 71 C8 01 00 00 B0 D2 C7 71 C8 01 00 00 
{63} normal block at 0x000001C871C77340, 16 bytes long.
 Data: < &#234;L&#228;&#247;           > 80 EA 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C871C772A0, 16 bytes long.
 Data: <@&#233;L&#228;&#247;           > 40 E9 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C871C77250, 16 bytes long.
 Data: <&#248;WI&#228;&#247;           > F8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C871C77570, 16 bytes long.
 Data: <&#216;WI&#228;&#247;           > D8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C871C77ED0, 16 bytes long.
 Data: <P I&#228;&#247;           > 50 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C871C77390, 16 bytes long.
 Data: <0 I&#228;&#247;           > 30 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C871C77D40, 16 bytes long.
 Data: <&#224; I&#228;&#247;           > E0 02 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C871C776B0, 16 bytes long.
 Data: <  I&#228;&#247;           > 10 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C871C77BB0, 16 bytes long.
 Data: <p I&#228;&#247;           > 70 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C871C77E30, 16 bytes long.
 Data: < &#192;G&#228;&#247;           > 18 C0 47 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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