Task 38629943

Name cdk8_A02_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND2518_2
Workunit 31578784
Created 25 Apr 2026, 9:06:46 UTC
Sent 25 Apr 2026, 9:06:56 UTC
Report deadline 30 Apr 2026, 9:06:56 UTC
Received 25 Apr 2026, 20:46:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 7 hours 41 min 14 sec
CPU time 7 hours 20 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 962.57 MB
Peak swap size 8.87 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
15:05:21 (15196): wrapper (7.9.26016): starting
15:05:21 (15196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A13_0.pdb
QB_A02_A13_0.xml
QB_A02_A13.inpcrd
QB_A02_A13_input.yaml
QB_A02_A13.pdb
QB_A02_A13.prmtop
QB_A02_A13_sys.xml
run.bat
run.sh
15:05:23 (15196): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:05:23 (15196): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
22:45:02 (15196): C:/Windows/system32/cmd.exe exited; CPU time 26452.468750
22:45:02 (15196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 578335769 bytes.
Dumping objects ->
{3835307} normal block at 0x0000023D35A065D0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000023D37713AA0, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000023D377135C0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000023D377137A0, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000023D37713920, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000023D35A06FE0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x0000023D376DE3F0, 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) : {3835218} normal block at 0x0000023D359D7400, 8 bytes long.
 Data: <   5=   > 00 00 98 35 3D 02 00 00 
{3834570} normal block at 0x0000023D376DDFD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023D359D71D0, 8 bytes long.
 Data: <&#176;&#137;q7=   > B0 89 71 37 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023D359E1A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D359DD630, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023D359E3260, 16 bytes long.
 Data: <&#248;@&#158;5=           > F8 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D359E29F0, 16 bytes long.
 Data: <&#208;@&#158;5=           > D0 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D359DBF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023D359E3710, 16 bytes long.
 Data: <&#168;@&#158;5=           > A8 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D359E3670, 16 bytes long.
 Data: < @&#158;5=           > 80 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D359E2FE0, 16 bytes long.
 Data: <X@&#158;5=           > 58 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D359E2F90, 16 bytes long.
 Data: <0@&#158;5=           > 30 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D359DDB30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023D359E3760, 16 bytes long.
 Data: <(b&#156;5=           > 28 62 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D359DBFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023D359E2F40, 16 bytes long.
 Data: < b&#156;5=           > 00 62 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D359E36C0, 16 bytes long.
 Data: <&#216;a&#156;5=           > D8 61 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D359E3030, 16 bytes long.
 Data: <&#176;a&#156;5=           > B0 61 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D359E29A0, 16 bytes long.
 Data: < a&#156;5=           > 88 61 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D359E34E0, 16 bytes long.
 Data: <`a&#156;5=           > 60 61 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D359E2950, 16 bytes long.
 Data: <8a&#156;5=           > 38 61 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D359DBBB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023D359E2EF0, 16 bytes long.
 Data: < a&#156;5=           > 10 61 9C 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D359C6110, 320 bytes long.
 Data: <&#240;.&#158;5=   &#176;&#187;&#157;5=   > F0 2E 9E 35 3D 02 00 00 B0 BB 9D 35 3D 02 00 00 
{274} normal block at 0x0000023D359E3490, 16 bytes long.
 Data: < @&#158;5=           > 10 40 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D359E2EA0, 16 bytes long.
 Data: <&#232;?&#158;5=           > E8 3F 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D359DBD90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023D359E33A0, 16 bytes long.
 Data: <&#192;?&#158;5=           > C0 3F 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D359DC210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023D359E30D0, 16 bytes long.
 Data: < ?&#158;5=           > 08 3F 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D359E2CC0, 16 bytes long.
 Data: <&#224;>&#158;5=           > E0 3E 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D359E3440, 16 bytes long.
 Data: <&#184;>&#158;5=           > B8 3E 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D359E2A90, 16 bytes long.
 Data: < >&#158;5=           > 90 3E 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D359E3210, 16 bytes long.
 Data: <h>&#158;5=           > 68 3E 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D359E2E50, 16 bytes long.
 Data: <@>&#158;5=           > 40 3E 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D359E2900, 16 bytes long.
 Data: <&#192;&#218;&#157;5=           > C0 DA 9D 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D359DDAC0, 40 bytes long.
 Data: < )&#158;5=   &#224;o&#160;5=   > 00 29 9E 35 3D 02 00 00 E0 6F A0 35 3D 02 00 00 
{260} normal block at 0x0000023D359E3350, 16 bytes long.
 Data: < >&#158;5=           > 20 3E 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D359E2B80, 16 bytes long.
 Data: <&#248;=&#158;5=           > F8 3D 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D359DC390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023D359E33F0, 16 bytes long.
 Data: <&#208;=&#158;5=           > D0 3D 9E 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023D359E3DD0, 992 bytes long.
 Data: <&#240;3&#158;5=    &#195;&#157;5=   > F0 33 9E 35 3D 02 00 00 90 C3 9D 35 3D 02 00 00 
{92} normal block at 0x0000023D359DC5D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023D359D7310, 16 bytes long.
 Data: <@&#222;&#157;5=           > 40 DE 9D 35 3D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023D359DDE40, 40 bytes long.
 Data: < s&#157;5=   &#208;&#197;&#157;5=   > 10 73 9D 35 3D 02 00 00 D0 C5 9D 35 3D 02 00 00 
{69} normal block at 0x0000023D359D6FF0, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D359D7B30, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D359D7AE0, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D359D6C80, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D359D7270, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D359D6C30, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D359D7180, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D359D7A90, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D359D7590, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D359D7A40, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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