Task 38629648

Name cdk8_A03_A27_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND5475_0
Workunit 31579082
Created 25 Apr 2026, 6:13:15 UTC
Sent 25 Apr 2026, 6:13:23 UTC
Report deadline 30 Apr 2026, 6:13:23 UTC
Received 26 Apr 2026, 1:06:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 4 hours 58 min 38 sec
CPU time 4 hours 52 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.01 GB
Peak swap size 25.51 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:08:01 (182824): wrapper (7.9.26016): starting
15:08:01 (182824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A27_0.pdb
QB_A03_A27_0.xml
QB_A03_A27.inpcrd
QB_A03_A27_input.yaml
QB_A03_A27.pdb
QB_A03_A27.prmtop
QB_A03_A27_sys.xml
run.bat
run.sh
15:08:03 (182824): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:08:03 (182824): 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
20:05:32 (182824): C:/Windows/system32/cmd.exe exited; CPU time 17536.062500
20:05:32 (182824): 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: 462398753 bytes.
Dumping objects ->
{3835319} normal block at 0x00000184E3A27700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x00000184E3A27F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x00000184E3A28180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x00000184E3A27EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000184E3A27FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x00000184E3A63DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000184E39EE7D0, 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) : {3835230} normal block at 0x00000184E1B6DF70, 8 bytes long.
 Data: <   &#226;&#132;   > 00 00 11 E2 84 01 00 00 
{3834578} normal block at 0x00000184E39EE670, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000184E1B6D200, 8 bytes long.
 Data: <&#160;H&#166;&#227;&#132;   > A0 48 A6 E3 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000184E1B613D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000184E1B62260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000184E1B76320, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 98 07 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000184E1B76820, 16 bytes long.
 Data: <p &#183;&#225;&#132;           > 70 07 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000184E1B71990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000184E1B760F0, 16 bytes long.
 Data: <H &#183;&#225;&#132;           > 48 07 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000184E1B76460, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 20 07 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000184E1B76190, 16 bytes long.
 Data: <&#248; &#183;&#225;&#132;           > F8 06 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184E1B765F0, 16 bytes long.
 Data: <&#208; &#183;&#225;&#132;           > D0 06 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000184E1B74100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000184E1B762D0, 16 bytes long.
 Data: <&#168;	&#183;&#225;&#132;           > A8 09 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000184E1B71450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000184E1B75FB0, 16 bytes long.
 Data: < 	&#183;&#225;&#132;           > 80 09 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000184E1B76690, 16 bytes long.
 Data: <X	&#183;&#225;&#132;           > 58 09 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000184E1B75F10, 16 bytes long.
 Data: <0	&#183;&#225;&#132;           > 30 09 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000184E1B76000, 16 bytes long.
 Data: < 	&#183;&#225;&#132;           > 08 09 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000184E1B75F60, 16 bytes long.
 Data: <&#224; &#183;&#225;&#132;           > E0 08 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000184E1B769B0, 16 bytes long.
 Data: <&#184; &#183;&#225;&#132;           > B8 08 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000184E1B716F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000184E1B75EC0, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 90 08 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000184E1B70890, 320 bytes long.
 Data: <&#192;^&#183;&#225;&#132;   &#240; &#183;&#225;&#132;   > C0 5E B7 E1 84 01 00 00 F0 16 B7 E1 84 01 00 00 
{276} normal block at 0x00000184E1B76500, 16 bytes long.
 Data: <&#176; &#183;&#225;&#132;           > B0 06 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000184E1B75E20, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 88 06 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000184E1B70EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000184E1B76280, 16 bytes long.
 Data: <` &#183;&#225;&#132;           > 60 06 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000184E1B71930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000184E1B75DD0, 16 bytes long.
 Data: <&#168; &#183;&#225;&#132;           > A8 05 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000184E1B76550, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 80 05 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000184E1B76B40, 16 bytes long.
 Data: <X &#183;&#225;&#132;           > 58 05 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000184E1B75CE0, 16 bytes long.
 Data: <0 &#183;&#225;&#132;           > 30 05 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000184E1B75E70, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 08 05 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184E1B76BE0, 16 bytes long.
 Data: <&#224; &#183;&#225;&#132;           > E0 04 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000184E1B76410, 16 bytes long.
 Data: <&#192;B&#183;&#225;&#132;           > C0 42 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000184E1B742C0, 40 bytes long.
 Data: < d&#183;&#225;&#132;   &#192;=&#166;&#227;&#132;   > 10 64 B7 E1 84 01 00 00 C0 3D A6 E3 84 01 00 00 
{262} normal block at 0x00000184E1B76C30, 16 bytes long.
 Data: <&#192; &#183;&#225;&#132;           > C0 04 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000184E1B75D80, 16 bytes long.
 Data: <  &#183;&#225;&#132;           > 98 04 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000184E1B71750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000184E1B76A50, 16 bytes long.
 Data: <p &#183;&#225;&#132;           > 70 04 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000184E1B70470, 992 bytes long.
 Data: <Pj&#183;&#225;&#132;   P &#183;&#225;&#132;   > 50 6A B7 E1 84 01 00 00 50 17 B7 E1 84 01 00 00 
{94} normal block at 0x00000184E1B710F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000184E1B6DC50, 16 bytes long.
 Data: <&#224;A&#183;&#225;&#132;           > E0 41 B7 E1 84 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000184E1B741E0, 40 bytes long.
 Data: <P&#220;&#182;&#225;&#132;   &#240; &#183;&#225;&#132;   > 50 DC B6 E1 84 01 00 00 F0 10 B7 E1 84 01 00 00 
{71} normal block at 0x00000184E1B6E010, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000184E1B6D8E0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000184E1B6D890, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000184E1B6D6B0, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000184E1B6E060, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000184E1B6D1B0, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000184E1B6DE30, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000184E1B6DE80, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000184E1B6D840, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000184E1B6D4D0, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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