Task 38618575

Name p38_2_A27_A26_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND7849_1
Workunit 31567925
Created 18 Apr 2026, 13:50:00 UTC
Sent 18 Apr 2026, 13:50:03 UTC
Report deadline 23 Apr 2026, 13:50:03 UTC
Received 18 Apr 2026, 21:20:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 4 hours 2 min 4 sec
CPU time 4 hours 2 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.35 MB
Peak swap size 5.50 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:18:15 (10584): wrapper (7.9.26016): starting
20:18:15 (10584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
20:18:16 (10584): Library/usr/bin/tar.exe exited; CPU time 0.046875
20:18:16 (10584): 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
00:19:27 (10584): C:/Windows/system32/cmd.exe exited; CPU time 14524.171875
00:19:27 (10584): 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: 190594993 bytes.
Dumping objects ->
{3835232} normal block at 0x0000021DD9A614F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000021DD9A61480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000021DD9A61100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000021DD9A60A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000021DD9A60CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000021DD9B5C840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000021DD80672E0, 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) : {3835143} normal block at 0x0000021DD801AF10, 8 bytes long.
 Data: <  &#251;&#215;    > 00 00 FB D7 1D 02 00 00 
{3834542} normal block at 0x0000021DD80669F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021DD801B7D0, 8 bytes long.
 Data: <@L &#216;    > 40 4C 00 D8 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021DD8004520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021DD8006350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021DD801ACE0, 16 bytes long.
 Data: <&#200;&#191; &#216;            > C8 BF 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021DD801BB90, 16 bytes long.
 Data: <&#160;&#191; &#216;            > A0 BF 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021DD8017A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021DD801BB40, 16 bytes long.
 Data: <x&#191; &#216;            > 78 BF 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021DD801B140, 16 bytes long.
 Data: <P&#191; &#216;            > 50 BF 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021DD801B960, 16 bytes long.
 Data: <(&#191; &#216;            > 28 BF 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021DD801ADD0, 16 bytes long.
 Data: < &#191; &#216;            > 00 BF 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021DD8016AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021DD801B780, 16 bytes long.
 Data: <&#200;A &#216;            > C8 41 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021DD8017A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021DD801B730, 16 bytes long.
 Data: <&#160;A &#216;            > A0 41 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021DD801B6E0, 16 bytes long.
 Data: <xA &#216;            > 78 41 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021DD801AFB0, 16 bytes long.
 Data: <PA &#216;            > 50 41 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021DD801B9B0, 16 bytes long.
 Data: <(A &#216;            > 28 41 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021DD801B690, 16 bytes long.
 Data: < A &#216;            > 00 41 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021DD801B230, 16 bytes long.
 Data: <&#216;@ &#216;            > D8 40 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021DD8017900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021DD801AD80, 16 bytes long.
 Data: <&#176;@ &#216;            > B0 40 00 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021DD80040B0, 320 bytes long.
 Data: < &#173; &#216;     y &#216;    > 80 AD 01 D8 1D 02 00 00 00 79 01 D8 1D 02 00 00 
{274} normal block at 0x0000021DD801BA00, 16 bytes long.
 Data: <&#224;&#190; &#216;            > E0 BE 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021DD801B640, 16 bytes long.
 Data: <&#184;&#190; &#216;            > B8 BE 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021DD80177E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021DD801B5F0, 16 bytes long.
 Data: < &#190; &#216;            > 90 BE 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DD80178A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021DD801B5A0, 16 bytes long.
 Data: <&#216;&#189; &#216;            > D8 BD 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021DD801B500, 16 bytes long.
 Data: <&#176;&#189; &#216;            > B0 BD 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021DD801B3C0, 16 bytes long.
 Data: < &#189; &#216;            > 88 BD 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021DD801B370, 16 bytes long.
 Data: <`&#189; &#216;            > 60 BD 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021DD801BAF0, 16 bytes long.
 Data: <8&#189; &#216;            > 38 BD 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021DD801AEC0, 16 bytes long.
 Data: < &#189; &#216;            > 10 BD 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021DD801BBE0, 16 bytes long.
 Data: <&#192;k &#216;            > C0 6B 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021DD8016BC0, 40 bytes long.
 Data: <&#224;&#187; &#216;    @&#200;&#181;&#217;    > E0 BB 01 D8 1D 02 00 00 40 C8 B5 D9 1D 02 00 00 
{260} normal block at 0x0000021DD801B550, 16 bytes long.
 Data: <&#240;&#188; &#216;            > F0 BC 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021DD801B320, 16 bytes long.
 Data: <&#200;&#188; &#216;            > C8 BC 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021DD8017300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021DD801B2D0, 16 bytes long.
 Data: <&#160;&#188; &#216;            > A0 BC 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021DD801BCA0, 992 bytes long.
 Data: <&#208;&#178; &#216;     s &#216;    > D0 B2 01 D8 1D 02 00 00 00 73 01 D8 1D 02 00 00 
{92} normal block at 0x0000021DD8017780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021DD800FE30, 16 bytes long.
 Data: < i &#216;            > 90 69 01 D8 1D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021DD8016990, 40 bytes long.
 Data: <0&#254; &#216;     w &#216;    > 30 FE 00 D8 1D 02 00 00 80 77 01 D8 1D 02 00 00 
{69} normal block at 0x0000021DD800F930, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021DD800F8E0, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021DD800F840, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021DD800F700, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021DD800F6B0, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021DD800F1B0, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021DD800FB10, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021DD800F7F0, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021DD800FA20, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021DD800F980, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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