Task 38623382

Name p38_2_A14_A01_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND7844_2
Workunit 31573533
Created 21 Apr 2026, 11:34:04 UTC
Sent 21 Apr 2026, 11:34:09 UTC
Report deadline 26 Apr 2026, 11:34:09 UTC
Received 22 Apr 2026, 11:30:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651090
Run time 5 hours 6 min 58 sec
CPU time 5 hours 6 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,343.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.74 MB
Peak swap size 24.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:57:35 (35140): wrapper (7.9.26016): starting
08:57:35 (35140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
08:57:37 (35140): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:57:37 (35140): 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
13:30:08 (35140): C:/Windows/system32/cmd.exe exited; CPU time 18418.296875
13:30:08 (35140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 330753307 bytes.
Dumping objects ->
{3835235} normal block at 0x000001D96ECB39F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001D96ECB3440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001D96ECB3D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x000001D96ECB42B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001D96CC54EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x000001D96EC29DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001D96EC3E990, 102 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) : {3835146} normal block at 0x000001D96CC4D5B0, 8 bytes long.
 Data: <  &#191;l&#217;   > 00 00 BF 6C D9 01 00 00 
{3834549} normal block at 0x000001D96EC3F3E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001D96CC4DBF0, 8 bytes long.
 Data: <`&#217;&#195;l&#217;   > 60 D9 C3 6C D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D96CC41120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D96CC423F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D96CC561C0, 16 bytes long.
 Data: <Hk&#197;l&#217;           > 48 6B C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D96CC55F90, 16 bytes long.
 Data: < k&#197;l&#217;           > 20 6B C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D96CC501D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D96CC56120, 16 bytes long.
 Data: <&#248;j&#197;l&#217;           > F8 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D96CC55F40, 16 bytes long.
 Data: <&#208;j&#197;l&#217;           > D0 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D96CC55C70, 16 bytes long.
 Data: <&#168;j&#197;l&#217;           > A8 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D96CC56490, 16 bytes long.
 Data: < j&#197;l&#217;           > 80 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D96CC55040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D96CC562B0, 16 bytes long.
 Data: <  &#196;l&#217;           > 88 00 C4 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D96CC50470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D96CC55EF0, 16 bytes long.
 Data: <` &#196;l&#217;           > 60 00 C4 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D96CC55BD0, 16 bytes long.
 Data: <8 &#196;l&#217;           > 38 00 C4 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D96CC55AE0, 16 bytes long.
 Data: <  &#196;l&#217;           > 10 00 C4 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D96CC55C20, 16 bytes long.
 Data: <&#232;&#255;&#195;l&#217;           > E8 FF C3 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D96CC55E50, 16 bytes long.
 Data: <&#192;&#255;&#195;l&#217;           > C0 FF C3 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D96CC56030, 16 bytes long.
 Data: < &#255;&#195;l&#217;           > 98 FF C3 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D96CC4FBD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D96CC55A90, 16 bytes long.
 Data: <p&#255;&#195;l&#217;           > 70 FF C3 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D96CC3FF70, 320 bytes long.
 Data: < Z&#197;l&#217;   &#208;&#251;&#196;l&#217;   > 90 5A C5 6C D9 01 00 00 D0 FB C4 6C D9 01 00 00 
{281} normal block at 0x000001D96CC55D60, 16 bytes long.
 Data: <`j&#197;l&#217;           > 60 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D96CC55FE0, 16 bytes long.
 Data: <8j&#197;l&#217;           > 38 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D96CC4FB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D96CC567B0, 16 bytes long.
 Data: < j&#197;l&#217;           > 10 6A C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D96CC4FF90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D96CC56760, 16 bytes long.
 Data: <Xi&#197;l&#217;           > 58 69 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D96CC55EA0, 16 bytes long.
 Data: <0i&#197;l&#217;           > 30 69 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D96CC56620, 16 bytes long.
 Data: < i&#197;l&#217;           > 08 69 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D96CC56260, 16 bytes long.
 Data: <&#224;h&#197;l&#217;           > E0 68 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D96CC55A40, 16 bytes long.
 Data: <&#184;h&#197;l&#217;           > B8 68 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D96CC55900, 16 bytes long.
 Data: < h&#197;l&#217;           > 90 68 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D96CC559F0, 16 bytes long.
 Data: <&#208;O&#197;l&#217;           > D0 4F C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D96CC54FD0, 40 bytes long.
 Data: <&#240;Y&#197;l&#217;   &#192; &#194;n&#217;   > F0 59 C5 6C D9 01 00 00 C0 9D C2 6E D9 01 00 00 
{267} normal block at 0x000001D96CC565D0, 16 bytes long.
 Data: <ph&#197;l&#217;           > 70 68 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D96CC55CC0, 16 bytes long.
 Data: <Hh&#197;l&#217;           > 48 68 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D96CC4F690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D96CC55B80, 16 bytes long.
 Data: < h&#197;l&#217;           > 20 68 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D96CC56820, 992 bytes long.
 Data: < [&#197;l&#217;    &#246;&#196;l&#217;   > 80 5B C5 6C D9 01 00 00 90 F6 C4 6C D9 01 00 00 
{99} normal block at 0x000001D96CC50050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D96CC4E1E0, 16 bytes long.
 Data: < Q&#197;l&#217;           > 20 51 C5 6C D9 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D96CC55120, 40 bytes long.
 Data: <&#224;&#225;&#196;l&#217;   P &#197;l&#217;   > E0 E1 C4 6C D9 01 00 00 50 00 C5 6C D9 01 00 00 
{76} normal block at 0x000001D96CC4DF60, 16 bytes long.
 Data: < &#234; _&#247;           > 80 EA 80 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D96CC4D830, 16 bytes long.
 Data: <@&#233; _&#247;           > 40 E9 80 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D96CC4D4C0, 16 bytes long.
 Data: <&#248;W}_&#247;           > F8 57 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D96CC4DF10, 16 bytes long.
 Data: <&#216;W}_&#247;           > D8 57 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D96CC4D560, 16 bytes long.
 Data: <P }_&#247;           > 50 04 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D96CC4DEC0, 16 bytes long.
 Data: <0 }_&#247;           > 30 04 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D96CC4D7E0, 16 bytes long.
 Data: <&#224; }_&#247;           > E0 02 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D96CC4D3D0, 16 bytes long.
 Data: <  }_&#247;           > 10 04 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D96CC4DD30, 16 bytes long.
 Data: <p }_&#247;           > 70 04 7D 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D96CC4D2E0, 16 bytes long.
 Data: < &#192;{_&#247;           > 18 C0 7B 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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