Task 38639061

Name cdk8_A08_A17_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND0831_0
Workunit 31586705
Created 30 Apr 2026, 14:03:15 UTC
Sent 30 Apr 2026, 14:03:33 UTC
Report deadline 5 May 2026, 14:03:33 UTC
Received 1 May 2026, 2:10:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 4 hours 1 min 45 sec
CPU time 3 hours 51 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 977.16 MB
Peak swap size 10.38 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:08:39 (19652): wrapper (7.9.26016): starting
18:08:39 (19652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A17_0.pdb
QB_A08_A17_0.xml
QB_A08_A17.inpcrd
QB_A08_A17_input.yaml
QB_A08_A17.pdb
QB_A08_A17.prmtop
QB_A08_A17_sys.xml
run.bat
run.sh
18:08:40 (19652): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:40 (19652): 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\40\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\40\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
22:09:50 (19652): C:/Windows/system32/cmd.exe exited; CPU time 13908.140625
22:09:50 (19652): 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: 285912485 bytes.
Dumping objects ->
{3835547} normal block at 0x000001A9653769A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001A965376930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001A9653768C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001A965376850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001A9653767E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001A9670F6190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001A967110900, 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) : {3835458} normal block at 0x000001A96536EA80, 8 bytes long.
 Data: <  /e&#169;   > 00 00 2F 65 A9 01 00 00 
{3834685} normal block at 0x000001A967110170, 102 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 0x000001A96536E940, 8 bytes long.
 Data: <&#208; 6e&#169;   > D0 05 36 65 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A965361500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A965362AA0, 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 0x000001A965377700, 16 bytes long.
 Data: < ~7e&#169;           > 08 7E 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A965377570, 16 bytes long.
 Data: <&#224;}7e&#169;           > E0 7D 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A965370FC0, 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 0x000001A9653779D0, 16 bytes long.
 Data: <&#184;}7e&#169;           > B8 7D 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A965377930, 16 bytes long.
 Data: < }7e&#169;           > 90 7D 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A965376B20, 16 bytes long.
 Data: <h}7e&#169;           > 68 7D 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A965377520, 16 bytes long.
 Data: <@}7e&#169;           > 40 7D 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A965376310, 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 0x000001A965377480, 16 bytes long.
 Data: <&#168;a7e&#169;           > A8 61 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A965370D80, 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 0x000001A965377660, 16 bytes long.
 Data: < a7e&#169;           > 80 61 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A965377430, 16 bytes long.
 Data: <Xa7e&#169;           > 58 61 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9653773E0, 16 bytes long.
 Data: <0a7e&#169;           > 30 61 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9653772F0, 16 bytes long.
 Data: < a7e&#169;           > 08 61 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A965377390, 16 bytes long.
 Data: <&#224;`7e&#169;           > E0 60 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A965377070, 16 bytes long.
 Data: <&#184;`7e&#169;           > B8 60 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A965370DE0, 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 0x000001A965377250, 16 bytes long.
 Data: < `7e&#169;           > 90 60 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A965376090, 320 bytes long.
 Data: <Pr7e&#169;   &#224; 7e&#169;   > 50 72 37 65 A9 01 00 00 E0 0D 37 65 A9 01 00 00 
{277} normal block at 0x000001A965376DA0, 16 bytes long.
 Data: < }7e&#169;           > 20 7D 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A9653771B0, 16 bytes long.
 Data: <&#248;|7e&#169;           > F8 7C 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A965370B40, 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 0x000001A965376C60, 16 bytes long.
 Data: <&#208;|7e&#169;           > D0 7C 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A965371260, 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 0x000001A9653775C0, 16 bytes long.
 Data: < |7e&#169;           > 18 7C 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A965377110, 16 bytes long.
 Data: <&#240;{7e&#169;           > F0 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A965377200, 16 bytes long.
 Data: <&#200;{7e&#169;           > C8 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A965377020, 16 bytes long.
 Data: <&#160;{7e&#169;           > A0 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A965377610, 16 bytes long.
 Data: <x{7e&#169;           > 78 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9653770C0, 16 bytes long.
 Data: <P{7e&#169;           > 50 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A965376D50, 16 bytes long.
 Data: <&#240;c7e&#169;           > F0 63 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9653763F0, 40 bytes long.
 Data: <Pm7e&#169;    a g&#169;   > 50 6D 37 65 A9 01 00 00 90 61 0F 67 A9 01 00 00 
{263} normal block at 0x000001A965376C10, 16 bytes long.
 Data: <0{7e&#169;           > 30 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A965377A20, 16 bytes long.
 Data: < {7e&#169;           > 08 7B 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A965370600, 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 0x000001A965376E90, 16 bytes long.
 Data: <&#224;z7e&#169;           > E0 7A 37 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A965377AE0, 992 bytes long.
 Data: < n7e&#169;     7e&#169;   > 90 6E 37 65 A9 01 00 00 00 06 37 65 A9 01 00 00 
{95} normal block at 0x000001A9653708A0, 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 0x000001A96536E710, 16 bytes long.
 Data: <`&#242;5e&#169;           > 60 F2 35 65 A9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A96535F260, 40 bytes long.
 Data: < &#231;6e&#169;   &#160; 7e&#169;   > 10 E7 36 65 A9 01 00 00 A0 08 37 65 A9 01 00 00 
{72} normal block at 0x000001A96536E3A0, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A96536EDA0, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A96536E800, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A96536E6C0, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A96536E8A0, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A96536EC10, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A96536EF80, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A96536E440, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A96536E8F0, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A96536E300, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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