Task 38638500

Name cdk8_A05_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND0746_3
Workunit 31576019
Created 30 Apr 2026, 6:51:09 UTC
Sent 30 Apr 2026, 6:51:13 UTC
Report deadline 5 May 2026, 6:51:13 UTC
Received 1 May 2026, 4:07:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 6 hours 59 min 3 sec
CPU time 6 hours 59 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 894.19 MB
Peak swap size 13.42 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:27:16 (46124): wrapper (7.9.26016): starting
22:27:16 (46124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
22:27:19 (46124): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:27:19 (46124): 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:\Boinc\004\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:\Boinc\004\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
06:05:47 (46124): C:/Windows/system32/cmd.exe exited; CPU time 25143.156250
06:05:47 (46124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 864435099 bytes.
Dumping objects ->
{3835645} normal block at 0x0000026A0D384DA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x0000026A0F1C02F0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x0000026A0F1C0890, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x0000026A0F1BF1B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x0000026A0F1C0830, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x0000026A0D384940, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x0000026A0D3E9A50, 140 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) : {3835556} normal block at 0x0000026A0D37D570, 8 bytes long.
 Data: <  &#135; j   > 00 00 87 0D 6A 02 00 00 
{3834731} normal block at 0x0000026A0D3EA4E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000026A0D37DD90, 8 bytes long.
 Data: <p&#215;6 j   > 70 D7 36 0D 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026A0D371420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026A0D372280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000026A0D385A20, 16 bytes long.
 Data: <xf8 j           > 78 66 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026A0D386290, 16 bytes long.
 Data: <Pf8 j           > 50 66 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026A0D380A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000026A0D385750, 16 bytes long.
 Data: <(f8 j           > 28 66 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026A0D385F70, 16 bytes long.
 Data: < f8 j           > 00 66 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026A0D3860B0, 16 bytes long.
 Data: <&#216;e8 j           > D8 65 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026A0D3856B0, 16 bytes long.
 Data: <&#176;e8 j           > B0 65 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A0D384B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000026A0D385ED0, 16 bytes long.
 Data: <&#200;&#242;6 j           > C8 F2 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A0D380980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000026A0D385E80, 16 bytes long.
 Data: <&#160;&#242;6 j           > A0 F2 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026A0D386100, 16 bytes long.
 Data: <x&#242;6 j           > 78 F2 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026A0D385520, 16 bytes long.
 Data: <P&#242;6 j           > 50 F2 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026A0D386240, 16 bytes long.
 Data: <(&#242;6 j           > 28 F2 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026A0D3861A0, 16 bytes long.
 Data: < &#242;6 j           > 00 F2 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026A0D3858E0, 16 bytes long.
 Data: <&#216;&#241;6 j           > D8 F1 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A0D381760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000026A0D385660, 16 bytes long.
 Data: <&#176;&#241;6 j           > B0 F1 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026A0D36F1B0, 320 bytes long.
 Data: <`V8 j   ` 8 j   > 60 56 38 0D 6A 02 00 00 60 17 38 0D 6A 02 00 00 
{279} normal block at 0x0000026A0D385840, 16 bytes long.
 Data: < e8 j           > 90 65 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A0D386150, 16 bytes long.
 Data: <he8 j           > 68 65 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026A0D3809E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000026A0D385C00, 16 bytes long.
 Data: <@e8 j           > 40 65 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A0D3808C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000026A0D385570, 16 bytes long.
 Data: < d8 j           > 88 64 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026A0D385BB0, 16 bytes long.
 Data: <`d8 j           > 60 64 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026A0D385A70, 16 bytes long.
 Data: <8d8 j           > 38 64 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026A0D385700, 16 bytes long.
 Data: < d8 j           > 10 64 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A0D3857F0, 16 bytes long.
 Data: <&#232;c8 j           > E8 63 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A0D3854D0, 16 bytes long.
 Data: <&#192;c8 j           > C0 63 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A0D385480, 16 bytes long.
 Data: <&#192;L8 j           > C0 4C 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026A0D384CC0, 40 bytes long.
 Data: < T8 j   @I8 j   > 80 54 38 0D 6A 02 00 00 40 49 38 0D 6A 02 00 00 
{265} normal block at 0x0000026A0D3859D0, 16 bytes long.
 Data: <&#160;c8 j           > A0 63 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A0D385430, 16 bytes long.
 Data: <xc8 j           > 78 63 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026A0D381520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000026A0D3853E0, 16 bytes long.
 Data: <Pc8 j           > 50 63 38 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A0D386350, 992 bytes long.
 Data: <&#224;S8 j     8 j   > E0 53 38 0D 6A 02 00 00 20 15 38 0D 6A 02 00 00 
{97} normal block at 0x0000026A0D3810A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000026A0D37D200, 16 bytes long.
 Data: <`&#229;6 j           > 60 E5 36 0D 6A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026A0D36E560, 40 bytes long.
 Data: < &#210;7 j   &#160; 8 j   > 00 D2 37 0D 6A 02 00 00 A0 10 38 0D 6A 02 00 00 
{74} normal block at 0x0000026A0D37D110, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026A0D37D700, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026A0D37D430, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026A0D37DD40, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026A0D37D0C0, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026A0D37DCF0, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026A0D37D4D0, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026A0D37D1B0, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026A0D37D890, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A0D37D520, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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