Task 38600406

Name MCL1_A40_A25_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND3727_0
Workunit 31555138
Created 9 Apr 2026, 3:18:40 UTC
Sent 9 Apr 2026, 3:18:49 UTC
Report deadline 14 Apr 2026, 3:18:49 UTC
Received 9 Apr 2026, 7:17:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 30 min 50 sec
CPU time 2 hours 30 min 50 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 422.79 MB
Peak swap size 6.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:50:29 (1324): wrapper (7.9.26016): starting
06:50:29 (1324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
run.bat
run.sh
06:50:30 (1324): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:50:30 (1324): 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
09:16:45 (1324): C:/Windows/system32/cmd.exe exited; CPU time 9050.453125
09:16:45 (1324): 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: 101855825 bytes.
Dumping objects ->
{3835219} normal block at 0x0000021B525112C0, 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 0x0000021B52511100, 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 0x0000021B52510D80, 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 0x0000021B525113A0, 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 0x0000021B52511250, 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 0x0000021B526035E0, 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 0x0000021B50A7DDF0, 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 0x0000021B50A29A80, 8 bytes long.
 Data: <  &#156;P    > 00 00 9C 50 1B 02 00 00 
{3834530} normal block at 0x0000021B50A7F580, 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 0x0000021B50A29C10, 8 bytes long.
 Data: < 7fR    > 90 37 66 52 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021B50A33180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B50A1BB70, 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 0x0000021B50A34210, 16 bytes long.
 Data: <(T&#163;P            > 28 54 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B50A344E0, 16 bytes long.
 Data: < T&#163;P            > 00 54 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B50A2FA50, 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 0x0000021B50A34C60, 16 bytes long.
 Data: <&#216;S&#163;P            > D8 53 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021B50A342B0, 16 bytes long.
 Data: <&#176;S&#163;P            > B0 53 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B50A34530, 16 bytes long.
 Data: < S&#163;P            > 88 53 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B50A34C10, 16 bytes long.
 Data: <`S&#163;P            > 60 53 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B50A2E630, 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 0x0000021B50A343F0, 16 bytes long.
 Data: < &#236;&#162;P            > 88 EC A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B50A2FCF0, 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 0x0000021B50A34B70, 16 bytes long.
 Data: <`&#236;&#162;P            > 60 EC A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B50A34A80, 16 bytes long.
 Data: <8&#236;&#162;P            > 38 EC A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B50A34BC0, 16 bytes long.
 Data: < &#236;&#162;P            > 10 EC A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B50A347B0, 16 bytes long.
 Data: <&#232;&#235;&#162;P            > E8 EB A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B50A34EE0, 16 bytes long.
 Data: <&#192;&#235;&#162;P            > C0 EB A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B50A33F90, 16 bytes long.
 Data: < &#235;&#162;P            > 98 EB A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B50A2F8D0, 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 0x0000021B50A341C0, 16 bytes long.
 Data: <p&#235;&#162;P            > 70 EB A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B50A2EB70, 320 bytes long.
 Data: <&#192;A&#163;P    &#208;&#248;&#162;P    > C0 41 A3 50 1B 02 00 00 D0 F8 A2 50 1B 02 00 00 
{268} normal block at 0x0000021B50A34120, 16 bytes long.
 Data: <@S&#163;P            > 40 53 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B50A34E40, 16 bytes long.
 Data: < S&#163;P            > 18 53 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B50A2F090, 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 0x0000021B50A349E0, 16 bytes long.
 Data: <&#240;R&#163;P            > F0 52 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B50A2F690, 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 0x0000021B50A34990, 16 bytes long.
 Data: <8R&#163;P            > 38 52 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B50A34620, 16 bytes long.
 Data: < R&#163;P            > 10 52 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B50A340D0, 16 bytes long.
 Data: <&#232;Q&#163;P            > E8 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021B50A348F0, 16 bytes long.
 Data: <&#192;Q&#163;P            > C0 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B50A34AD0, 16 bytes long.
 Data: < Q&#163;P            > 98 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021B50A346C0, 16 bytes long.
 Data: <pQ&#163;P            > 70 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021B50A34260, 16 bytes long.
 Data: < &#228;&#162;P            > 00 E4 A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021B50A2E400, 40 bytes long.
 Data: <`B&#163;P    &#224;5`R    > 60 42 A3 50 1B 02 00 00 E0 35 60 52 1B 02 00 00 
{254} normal block at 0x0000021B50A348A0, 16 bytes long.
 Data: <PQ&#163;P            > 50 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021B50A34080, 16 bytes long.
 Data: <(Q&#163;P            > 28 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021B50A2F9F0, 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 0x0000021B50A34850, 16 bytes long.
 Data: < Q&#163;P            > 00 51 A3 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021B50A35100, 992 bytes long.
 Data: <PH&#163;P    &#240;&#249;&#162;P    > 50 48 A3 50 1B 02 00 00 F0 F9 A2 50 1B 02 00 00 
{86} normal block at 0x0000021B50A2F1B0, 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 0x0000021B50A291C0, 16 bytes long.
 Data: < &#224;&#162;P            > 10 E0 A2 50 1B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021B50A2E010, 40 bytes long.
 Data: <&#192;&#145;&#162;P    &#176;&#241;&#162;P    > C0 91 A2 50 1B 02 00 00 B0 F1 A2 50 1B 02 00 00 
{63} normal block at 0x0000021B50A29120, 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 0x0000021B50A29710, 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 0x0000021B50A290D0, 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 0x0000021B50A29530, 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 0x0000021B50A29580, 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 0x0000021B50A28EF0, 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 0x0000021B50A29A30, 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 0x0000021B50A29030, 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 0x0000021B50A28F90, 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 0x0000021B50A29B70, 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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