Task 38623594

Name p38_2_A30_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND9514_0
Workunit 31574180
Created 21 Apr 2026, 17:08:04 UTC
Sent 21 Apr 2026, 17:08:05 UTC
Report deadline 26 Apr 2026, 17:08:05 UTC
Received 21 Apr 2026, 22:35:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 23 min 44 sec
CPU time 5 hours 23 min 44 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 709.84 MB
Peak swap size 13.15 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:12:41 (26308): wrapper (7.9.26016): starting
10:12:41 (26308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
10:12:42 (26308): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:12:42 (26308): 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
15:34:44 (26308): C:/Windows/system32/cmd.exe exited; CPU time 19424.203125
15:34:44 (26308): 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: 250946967 bytes.
Dumping objects ->
{3835320} normal block at 0x0000022C8F6F50A0, 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 0x0000022C8F6F4770, 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 0x0000022C8F6F4A10, 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 0x0000022C8D8B5340, 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 0x0000022C8D8B52D0, 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 0x0000022C8F699EB0, 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 0x0000022C8D8DAA20, 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 0x0000022C8D8AD240, 8 bytes long.
 Data: <    ,   > 00 00 88 8D 2C 02 00 00 
{3834583} normal block at 0x0000022C8D8DA240, 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 0x0000022C8D8ADDD0, 8 bytes long.
 Data: < &#235;Z ,   > 80 EB 5A 8F 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022C8D8A1460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022C8D8A1F60, 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 0x0000022C8D8B5DA0, 16 bytes long.
 Data: <8k&#139; ,           > 38 6B 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C8D8B6020, 16 bytes long.
 Data: < k&#139; ,           > 10 6B 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C8D8B1500, 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 0x0000022C8D8B5A30, 16 bytes long.
 Data: <&#232;j&#139; ,           > E8 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022C8D8B6390, 16 bytes long.
 Data: <&#192;j&#139; ,           > C0 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C8D8B6700, 16 bytes long.
 Data: < j&#139; ,           > 98 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C8D8B59E0, 16 bytes long.
 Data: <pj&#139; ,           > 70 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C8D8B5180, 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 0x0000022C8D8B62A0, 16 bytes long.
 Data: < &#243;&#137; ,           > 08 F3 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C8D8B14A0, 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 0x0000022C8D8B6480, 16 bytes long.
 Data: <&#224;&#242;&#137; ,           > E0 F2 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C8D8B6660, 16 bytes long.
 Data: <&#184;&#242;&#137; ,           > B8 F2 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C8D8B6070, 16 bytes long.
 Data: < &#242;&#137; ,           > 90 F2 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C8D8B58F0, 16 bytes long.
 Data: <h&#242;&#137; ,           > 68 F2 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C8D8B6250, 16 bytes long.
 Data: <@&#242;&#137; ,           > 40 F2 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C8D8B5D50, 16 bytes long.
 Data: < &#242;&#137; ,           > 18 F2 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C8D8B12C0, 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 0x0000022C8D8B5DF0, 16 bytes long.
 Data: <&#240;&#241;&#137; ,           > F0 F1 89 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C8D89F1F0, 320 bytes long.
 Data: <&#240;]&#139; ,   &#192; &#139; ,   > F0 5D 8B 8D 2C 02 00 00 C0 12 8B 8D 2C 02 00 00 
{275} normal block at 0x0000022C8D8B5940, 16 bytes long.
 Data: <Pj&#139; ,           > 50 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C8D8B5FD0, 16 bytes long.
 Data: <(j&#139; ,           > 28 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C8D8B1260, 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 0x0000022C8D8B65C0, 16 bytes long.
 Data: < j&#139; ,           > 00 6A 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C8D8B0FC0, 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 0x0000022C8D8B6340, 16 bytes long.
 Data: <Hi&#139; ,           > 48 69 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C8D8B5F80, 16 bytes long.
 Data: < i&#139; ,           > 20 69 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C8D8B6110, 16 bytes long.
 Data: <&#248;h&#139; ,           > F8 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C8D8B6520, 16 bytes long.
 Data: <&#208;h&#139; ,           > D0 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C8D8B5F30, 16 bytes long.
 Data: <&#168;h&#139; ,           > A8 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C8D8B6200, 16 bytes long.
 Data: < h&#139; ,           > 80 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C8D8B61B0, 16 bytes long.
 Data: <@L&#139; ,           > 40 4C 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C8D8B4C40, 40 bytes long.
 Data: <&#176;a&#139; ,   &#176;&#158;i ,   > B0 61 8B 8D 2C 02 00 00 B0 9E 69 8F 2C 02 00 00 
{261} normal block at 0x0000022C8D8B5E90, 16 bytes long.
 Data: <`h&#139; ,           > 60 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C8D8B5850, 16 bytes long.
 Data: <8h&#139; ,           > 38 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C8D8B0F00, 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 0x0000022C8D8B5990, 16 bytes long.
 Data: < h&#139; ,           > 10 68 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022C8D8B6810, 992 bytes long.
 Data: < Y&#139; ,     &#139; ,   > 90 59 8B 8D 2C 02 00 00 00 0F 8B 8D 2C 02 00 00 
{93} normal block at 0x0000022C8D8B1140, 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 0x0000022C8D8ADF60, 16 bytes long.
 Data: < M&#139; ,           > 90 4D 8B 8D 2C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022C8D8B4D90, 40 bytes long.
 Data: <`&#223;&#138; ,   @ &#139; ,   > 60 DF 8A 8D 2C 02 00 00 40 11 8B 8D 2C 02 00 00 
{70} normal block at 0x0000022C8D8AD9C0, 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 0x0000022C8D8AD510, 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 0x0000022C8D8ADB00, 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 0x0000022C8D8AD6A0, 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 0x0000022C8D8AD600, 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 0x0000022C8D8AD740, 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 0x0000022C8D8AD970, 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 0x0000022C8D8ADC90, 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 0x0000022C8D8AD4C0, 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 0x0000022C8D8ADAB0, 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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