Task 38644986

Name cdk8_A16_A14_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND7220_0
Workunit 31590154
Created 11 May 2026, 7:39:04 UTC
Sent 11 May 2026, 7:39:13 UTC
Report deadline 16 May 2026, 7:39:13 UTC
Received 11 May 2026, 18:00:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 10 hours 20 min 55 sec
CPU time 10 hours 12 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.57 MB
Peak swap size 4.02 GB
Peak disk usage 3.65 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:40:16 (3364): wrapper (7.9.26016): starting
09:40:16 (3364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
run.bat
run.sh
09:40:18 (3364): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:40:18 (3364): 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\2\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\2\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
20:00:17 (3364): C:/Windows/system32/cmd.exe exited; CPU time 36743.046875
20:00:17 (3364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 494791373 bytes.
Dumping objects ->
{3835302} normal block at 0x000002B1F323E230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000002B1F323DF90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000002B1F15F5A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000002B1F15F5920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002B1F15F5A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000002B1F3288280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002B1F15F51B0, 235 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) : {3835213} normal block at 0x000002B1F15EDF50, 8 bytes long.
 Data: <  Z&#241;&#177;   > 00 00 5A F1 B1 02 00 00 
{3834591} normal block at 0x000002B1F15DE6A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002B1F15EDC30, 8 bytes long.
 Data: <&#208;V.&#243;&#177;   > D0 56 2E F3 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B1F15E1B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B1F15E26E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002B1F15F6CC0, 16 bytes long.
 Data: <&#216;r_&#241;&#177;           > D8 72 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B1F15F66D0, 16 bytes long.
 Data: <&#176;r_&#241;&#177;           > B0 72 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B1F15F0230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002B1F15F6EA0, 16 bytes long.
 Data: < r_&#241;&#177;           > 88 72 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B1F15F65E0, 16 bytes long.
 Data: <`r_&#241;&#177;           > 60 72 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1F15F6E00, 16 bytes long.
 Data: <8r_&#241;&#177;           > 38 72 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B1F15F61D0, 16 bytes long.
 Data: < r_&#241;&#177;           > 10 72 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B1F15F57D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002B1F15F67C0, 16 bytes long.
 Data: <(&#247;]&#241;&#177;           > 28 F7 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B1F15F07D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002B1F15F6400, 16 bytes long.
 Data: < &#247;]&#241;&#177;           > 00 F7 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B1F15F6C70, 16 bytes long.
 Data: <&#216;&#246;]&#241;&#177;           > D8 F6 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B1F15F63B0, 16 bytes long.
 Data: <&#176;&#246;]&#241;&#177;           > B0 F6 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B1F15F6C20, 16 bytes long.
 Data: < &#246;]&#241;&#177;           > 88 F6 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B1F15F60E0, 16 bytes long.
 Data: <`&#246;]&#241;&#177;           > 60 F6 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B1F15F6BD0, 16 bytes long.
 Data: <8&#246;]&#241;&#177;           > 38 F6 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B1F15F0830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002B1F15F6450, 16 bytes long.
 Data: < &#246;]&#241;&#177;           > 10 F6 5D F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B1F15DF610, 320 bytes long.
 Data: <Pd_&#241;&#177;   0 _&#241;&#177;   > 50 64 5F F1 B1 02 00 00 30 08 5F F1 B1 02 00 00 
{277} normal block at 0x000002B1F15F6EF0, 16 bytes long.
 Data: <&#240;q_&#241;&#177;           > F0 71 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B1F15F6770, 16 bytes long.
 Data: <&#200;q_&#241;&#177;           > C8 71 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B1F15EF990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002B1F15F6A90, 16 bytes long.
 Data: <&#160;q_&#241;&#177;           > A0 71 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B1F15EFBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002B1F15F6130, 16 bytes long.
 Data: <&#232;p_&#241;&#177;           > E8 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B1F15F6A40, 16 bytes long.
 Data: <&#192;p_&#241;&#177;           > C0 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B1F15F6720, 16 bytes long.
 Data: < p_&#241;&#177;           > 98 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B1F15F64F0, 16 bytes long.
 Data: <pp_&#241;&#177;           > 70 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B1F15F6B80, 16 bytes long.
 Data: <Hp_&#241;&#177;           > 48 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B1F15F6590, 16 bytes long.
 Data: < p_&#241;&#177;           > 20 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B1F15F6B30, 16 bytes long.
 Data: <&#240;V_&#241;&#177;           > F0 56 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B1F15F56F0, 40 bytes long.
 Data: <0k_&#241;&#177;    &#130;(&#243;&#177;   > 30 6B 5F F1 B1 02 00 00 80 82 28 F3 B1 02 00 00 
{263} normal block at 0x000002B1F15F6DB0, 16 bytes long.
 Data: < p_&#241;&#177;           > 00 70 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B1F15F6E50, 16 bytes long.
 Data: <&#216;o_&#241;&#177;           > D8 6F 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B1F15EFC30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002B1F15F6680, 16 bytes long.
 Data: <&#176;o_&#241;&#177;           > B0 6F 5F F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B1F15F6FB0, 992 bytes long.
 Data: < f_&#241;&#177;   0&#252;^&#241;&#177;   > 80 66 5F F1 B1 02 00 00 30 FC 5E F1 B1 02 00 00 
{95} normal block at 0x000002B1F15EFB10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002B1F15ED9B0, 16 bytes long.
 Data: <&#240; ^&#241;&#177;           > F0 07 5E F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B1F15E07F0, 40 bytes long.
 Data: <&#176;&#217;^&#241;&#177;    &#251;^&#241;&#177;   > B0 D9 5E F1 B1 02 00 00 10 FB 5E F1 B1 02 00 00 
{72} normal block at 0x000002B1F15EE590, 16 bytes long.
 Data: < &#234;C&#200;&#247;           > 80 EA 43 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B1F15EDA50, 16 bytes long.
 Data: <@&#233;C&#200;&#247;           > 40 E9 43 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B1F15EDFF0, 16 bytes long.
 Data: <&#248;W@&#200;&#247;           > F8 57 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B1F15EDE10, 16 bytes long.
 Data: <&#216;W@&#200;&#247;           > D8 57 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B1F15EDBE0, 16 bytes long.
 Data: <P @&#200;&#247;           > 50 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B1F15ED780, 16 bytes long.
 Data: <0 @&#200;&#247;           > 30 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B1F15EDB90, 16 bytes long.
 Data: <&#224; @&#200;&#247;           > E0 02 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B1F15ED960, 16 bytes long.
 Data: <  @&#200;&#247;           > 10 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B1F15EDFA0, 16 bytes long.
 Data: <p @&#200;&#247;           > 70 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B1F15EDEB0, 16 bytes long.
 Data: < &#192;>&#200;&#247;           > 18 C0 3E C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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