Task 38627575

Name cdk8_A26_A01_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND1979_1
Workunit 31577388
Created 24 Apr 2026, 12:23:09 UTC
Sent 24 Apr 2026, 12:23:54 UTC
Report deadline 29 Apr 2026, 12:23:54 UTC
Received 24 Apr 2026, 20:40:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641350
Run time 8 hours 11 min 25 sec
CPU time 8 hours 11 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,414.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 963.66 MB
Peak swap size 5.75 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:37:38 (17600): wrapper (7.9.26016): starting
14:37:38 (17600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
14:37:40 (17600): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:37:40 (17600): 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
22:39:45 (17600): C:/Windows/system32/cmd.exe exited; CPU time 29485.093750
22:39:45 (17600): 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: 442208357 bytes.
Dumping objects ->
{3835238} normal block at 0x000002B2B3045680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002B2B3045610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002B2B30455A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835205} normal block at 0x000002B2B30454C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002B2B3045450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835163} normal block at 0x000002B2B4C76480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000002B2B4C8F9E0, 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) : {3835149} normal block at 0x000002B2B303DF30, 8 bytes long.
 Data: <  N&#179;&#178;   > 00 00 4E B3 B2 02 00 00 
{3834543} normal block at 0x000002B2B4C8F0F0, 102 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 0x000002B2B303DB70, 8 bytes long.
 Data: <@0&#208;&#180;&#178;   > 40 30 D0 B4 B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B2B3031830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B2B3031FF0, 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 0x000002B2B3046A60, 16 bytes long.
 Data: <Hs &#179;&#178;           > 48 73 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B2B3046C90, 16 bytes long.
 Data: < s &#179;&#178;           > 20 73 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B2B303FB50, 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 0x000002B2B3046B00, 16 bytes long.
 Data: <&#248;r &#179;&#178;           > F8 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B2B30460B0, 16 bytes long.
 Data: <&#208;r &#179;&#178;           > D0 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B2B3046830, 16 bytes long.
 Data: <&#168;r &#179;&#178;           > A8 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B2B3046E70, 16 bytes long.
 Data: < r &#179;&#178;           > 80 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B2B3045530, 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 0x000002B2B3046880, 16 bytes long.
 Data: < &#248; &#179;&#178;           > 18 F8 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B2B30401B0, 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 0x000002B2B30467E0, 16 bytes long.
 Data: <&#240;&#247; &#179;&#178;           > F0 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B2B3046790, 16 bytes long.
 Data: <&#200;&#247; &#179;&#178;           > C8 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B2B3046740, 16 bytes long.
 Data: <&#160;&#247; &#179;&#178;           > A0 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B2B3046E20, 16 bytes long.
 Data: <x&#247; &#179;&#178;           > 78 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B2B3046BA0, 16 bytes long.
 Data: <P&#247; &#179;&#178;           > 50 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B2B30466A0, 16 bytes long.
 Data: <(&#247; &#179;&#178;           > 28 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B2B3040150, 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 0x000002B2B3046CE0, 16 bytes long.
 Data: < &#247; &#179;&#178;           > 00 F7 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B2B302F700, 320 bytes long.
 Data: <&#224;l &#179;&#178;   P  &#179;&#178;   > E0 6C 04 B3 B2 02 00 00 50 01 04 B3 B2 02 00 00 
{275} normal block at 0x000002B2B3046100, 16 bytes long.
 Data: <`r &#179;&#178;           > 60 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B2B3046B50, 16 bytes long.
 Data: <8r &#179;&#178;           > 38 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B2B3040450, 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 0x000002B2B3046600, 16 bytes long.
 Data: < r &#179;&#178;           > 10 72 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B2B303FF10, 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 0x000002B2B30465B0, 16 bytes long.
 Data: <Xq &#179;&#178;           > 58 71 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B2B3046650, 16 bytes long.
 Data: <0q &#179;&#178;           > 30 71 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B2B3046560, 16 bytes long.
 Data: < q &#179;&#178;           > 08 71 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B2B3046510, 16 bytes long.
 Data: <&#224;p &#179;&#178;           > E0 70 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B2B3046C40, 16 bytes long.
 Data: <&#184;p &#179;&#178;           > B8 70 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B2B30464C0, 16 bytes long.
 Data: < p &#179;&#178;           > 90 70 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B2B3046470, 16 bytes long.
 Data: <@X &#179;&#178;           > 40 58 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B2B3045840, 40 bytes long.
 Data: <pd &#179;&#178;    d&#199;&#180;&#178;   > 70 64 04 B3 B2 02 00 00 80 64 C7 B4 B2 02 00 00 
{261} normal block at 0x000002B2B3046380, 16 bytes long.
 Data: <pp &#179;&#178;           > 70 70 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B2B3046330, 16 bytes long.
 Data: <Hp &#179;&#178;           > 48 70 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B2B30408D0, 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 0x000002B2B30462E0, 16 bytes long.
 Data: < p &#179;&#178;           > 20 70 04 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B2B3047020, 992 bytes long.
 Data: <&#224;b &#179;&#178;   &#208;  &#179;&#178;   > E0 62 04 B3 B2 02 00 00 D0 08 04 B3 B2 02 00 00 
{93} normal block at 0x000002B2B3040510, 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 0x000002B2B303D940, 16 bytes long.
 Data: <&#224;&#232; &#179;&#178;           > E0 E8 02 B3 B2 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B2B302E8E0, 40 bytes long.
 Data: <@&#217; &#179;&#178;      &#179;&#178;   > 40 D9 03 B3 B2 02 00 00 10 05 04 B3 B2 02 00 00 
{70} normal block at 0x000002B2B303DD00, 16 bytes long.
 Data: < &#234;&#198;&#130;&#246;           > 80 EA C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B2B303DDF0, 16 bytes long.
 Data: <@&#233;&#198;&#130;&#246;           > 40 E9 C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B2B303D800, 16 bytes long.
 Data: <&#248;W&#195;&#130;&#246;           > F8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B2B303DBC0, 16 bytes long.
 Data: <&#216;W&#195;&#130;&#246;           > D8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B2B303DDA0, 16 bytes long.
 Data: <P &#195;&#130;&#246;           > 50 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B2B303DB20, 16 bytes long.
 Data: <0 &#195;&#130;&#246;           > 30 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B2B303E390, 16 bytes long.
 Data: <&#224; &#195;&#130;&#246;           > E0 02 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B2B303DAD0, 16 bytes long.
 Data: <  &#195;&#130;&#246;           > 10 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B2B303DD50, 16 bytes long.
 Data: <p &#195;&#130;&#246;           > 70 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B2B303E660, 16 bytes long.
 Data: < &#192;&#193;&#130;&#246;           > 18 C0 C1 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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