Task 38624527

Name p38_2_A16_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND9955_0
Workunit 31574891
Created 23 Apr 2026, 3:35:21 UTC
Sent 23 Apr 2026, 3:35:32 UTC
Report deadline 28 Apr 2026, 3:35:32 UTC
Received 23 Apr 2026, 10:54:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 34 min 35 sec
CPU time 4 hours 34 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.31 MB
Peak swap size 13.17 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:22:15 (26608): wrapper (7.9.26016): starting
23:22:15 (26608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
23:22:16 (26608): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:16 (26608): 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\1\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\1\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
03:54:21 (26608): C:/Windows/system32/cmd.exe exited; CPU time 16475.343750
03:54:21 (26608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 213626421 bytes.
Dumping objects ->
{3835320} normal block at 0x0000022EE4494930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000022EE4494A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000022EE4494B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x0000022EE26F4FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000022EE26F5100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x0000022EE443B8B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000022EE271AAF0, 155 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) : {3835231} normal block at 0x0000022EE26EDA00, 8 bytes long.
 Data: <  &#184;&#226;.   > 00 00 B8 E2 2E 02 00 00 
{3834583} normal block at 0x0000022EE271A5B0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000022EE26ED1E0, 8 bytes long.
 Data: < &#235;(&#228;.   > 80 EB 28 E4 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022EE26E1090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022EE26E1C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022EE26F5A70, 16 bytes long.
 Data: <(ko&#226;.           > 28 6B 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022EE26F5980, 16 bytes long.
 Data: < ko&#226;.           > 00 6B 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022EE26F0F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022EE26F6740, 16 bytes long.
 Data: <&#216;jo&#226;.           > D8 6A 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EE26F58E0, 16 bytes long.
 Data: <&#176;jo&#226;.           > B0 6A 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EE26F5890, 16 bytes long.
 Data: < jo&#226;.           > 88 6A 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EE26F66A0, 16 bytes long.
 Data: <`jo&#226;.           > 60 6A 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EE26F5170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022EE26F61F0, 16 bytes long.
 Data: <&#248;&#242;m&#226;.           > F8 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022EE26F1430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022EE26F65B0, 16 bytes long.
 Data: <&#208;&#242;m&#226;.           > D0 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022EE26F6150, 16 bytes long.
 Data: <&#168;&#242;m&#226;.           > A8 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EE26F5DE0, 16 bytes long.
 Data: < &#242;m&#226;.           > 80 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EE26F66F0, 16 bytes long.
 Data: <X&#242;m&#226;.           > 58 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EE26F62E0, 16 bytes long.
 Data: <0&#242;m&#226;.           > 30 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EE26F5D90, 16 bytes long.
 Data: < &#242;m&#226;.           > 08 F2 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EE26F1190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000022EE26F5F20, 16 bytes long.
 Data: <&#224;&#241;m&#226;.           > E0 F1 6D E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EE26DF1E0, 320 bytes long.
 Data: < _o&#226;.     o&#226;.   > 20 5F 6F E2 2E 02 00 00 90 11 6F E2 2E 02 00 00 
{275} normal block at 0x0000022EE26F5BB0, 16 bytes long.
 Data: <@jo&#226;.           > 40 6A 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022EE26F6470, 16 bytes long.
 Data: < jo&#226;.           > 18 6A 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EE26F1A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022EE26F5A20, 16 bytes long.
 Data: <&#240;io&#226;.           > F0 69 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EE26F1010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022EE26F5D40, 16 bytes long.
 Data: <8io&#226;.           > 38 69 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EE26F5C50, 16 bytes long.
 Data: < io&#226;.           > 10 69 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EE26F61A0, 16 bytes long.
 Data: <&#232;ho&#226;.           > E8 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EE26F59D0, 16 bytes long.
 Data: <&#192;ho&#226;.           > C0 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EE26F5840, 16 bytes long.
 Data: < ho&#226;.           > 98 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EE26F64C0, 16 bytes long.
 Data: <pho&#226;.           > 70 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022EE26F6650, 16 bytes long.
 Data: <0Lo&#226;.           > 30 4C 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022EE26F4C30, 40 bytes long.
 Data: <Pfo&#226;.   &#176;&#184;C&#228;.   > 50 66 6F E2 2E 02 00 00 B0 B8 43 E4 2E 02 00 00 
{261} normal block at 0x0000022EE26F6420, 16 bytes long.
 Data: <Pho&#226;.           > 50 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022EE26F6790, 16 bytes long.
 Data: <(ho&#226;.           > 28 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022EE26F19D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022EE26F6330, 16 bytes long.
 Data: < ho&#226;.           > 00 68 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022EE26F6800, 992 bytes long.
 Data: <0co&#226;.   &#208; o&#226;.   > 30 63 6F E2 2E 02 00 00 D0 19 6F E2 2E 02 00 00 
{93} normal block at 0x0000022EE26F11F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022EE26ED910, 16 bytes long.
 Data: < Po&#226;.           > 90 50 6F E2 2E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022EE26F5090, 40 bytes long.
 Data: < &#217;n&#226;.   &#240; o&#226;.   > 10 D9 6E E2 2E 02 00 00 F0 11 6F E2 2E 02 00 00 
{70} normal block at 0x0000022EE26ED9B0, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022EE26ED6E0, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022EE26EDE60, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EE26EE040, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EE26ED550, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EE26ED2D0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EE26ED190, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EE26ED280, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022EE26EDC30, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022EE26EDFA0, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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