Task 38644917

Name cdk8_A26_A32_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6516_0
Workunit 31590139
Created 10 May 2026, 14:23:57 UTC
Sent 10 May 2026, 14:24:06 UTC
Report deadline 15 May 2026, 14:24:06 UTC
Received 11 May 2026, 3:41:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 13 hours 15 min 37 sec
CPU time 12 hours 18 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,745.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 857.50 MB
Peak swap size 8.75 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:25:55 (28000): wrapper (7.9.26016): starting
09:25:55 (28000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
09:25:58 (28000): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:25:58 (28000): 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\19\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\19\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
22:40:15 (28000): C:/Windows/system32/cmd.exe exited; CPU time 44319.828125
22:40:15 (28000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 849421833 bytes.
Dumping objects ->
{3835255} normal block at 0x00000231F5095100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000231F5094DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000231F5094CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x00000231F5094C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000231F5094ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x00000231F6CE3ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x00000231F5086380, 255 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) : {3835166} normal block at 0x00000231F508FD10, 8 bytes long.
 Data: <   &#245;1   > 00 00 03 F5 31 02 00 00 
{3834567} normal block at 0x00000231F5086240, 255 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 0x00000231F50908F0, 8 bytes long.
 Data: < 1&#215;&#246;1   > 10 31 D7 F6 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000231F5086740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000231F5087CC0, 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 0x00000231F50962E0, 16 bytes long.
 Data: <&#248;h	&#245;1           > F8 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000231F5096290, 16 bytes long.
 Data: <&#208;h	&#245;1           > D0 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000231F50917A0, 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 0x00000231F5095BB0, 16 bytes long.
 Data: <&#168;h	&#245;1           > A8 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000231F5095DE0, 16 bytes long.
 Data: < h	&#245;1           > 80 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000231F50956B0, 16 bytes long.
 Data: <Xh	&#245;1           > 58 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000231F5096240, 16 bytes long.
 Data: <0h	&#245;1           > 30 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000231F5094F40, 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 0x00000231F50961F0, 16 bytes long.
 Data: < &#249; &#245;1           > 18 F9 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000231F5090B40, 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 0x00000231F5095E80, 16 bytes long.
 Data: <&#240;&#248; &#245;1           > F0 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000231F5096560, 16 bytes long.
 Data: <&#200;&#248; &#245;1           > C8 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231F5095750, 16 bytes long.
 Data: <&#160;&#248; &#245;1           > A0 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231F5095CA0, 16 bytes long.
 Data: <x&#248; &#245;1           > 78 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231F5095B10, 16 bytes long.
 Data: <P&#248; &#245;1           > 50 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000231F5096150, 16 bytes long.
 Data: <(&#248; &#245;1           > 28 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000231F5090F00, 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 0x00000231F5095D40, 16 bytes long.
 Data: < &#248; &#245;1           > 00 F8 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000231F507F800, 320 bytes long.
 Data: <@]	&#245;1     	&#245;1   > 40 5D 09 F5 31 02 00 00 00 0F 09 F5 31 02 00 00 
{277} normal block at 0x00000231F50961A0, 16 bytes long.
 Data: < h	&#245;1           > 10 68 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000231F50964C0, 16 bytes long.
 Data: <&#232;g	&#245;1           > E8 67 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231F50918C0, 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 0x00000231F5096510, 16 bytes long.
 Data: <&#192;g	&#245;1           > C0 67 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000231F5090BA0, 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 0x00000231F5095C50, 16 bytes long.
 Data: < g	&#245;1           > 08 67 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000231F5095610, 16 bytes long.
 Data: <&#224;f	&#245;1           > E0 66 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231F5096470, 16 bytes long.
 Data: <&#184;f	&#245;1           > B8 66 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000231F50958E0, 16 bytes long.
 Data: < f	&#245;1           > 90 66 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231F5095FC0, 16 bytes long.
 Data: <hf	&#245;1           > 68 66 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000231F5095660, 16 bytes long.
 Data: <@f	&#245;1           > 40 66 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000231F5095700, 16 bytes long.
 Data: <&#192;K	&#245;1           > C0 4B 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000231F5094BC0, 40 bytes long.
 Data: < W	&#245;1   &#208;>&#206;&#246;1   > 00 57 09 F5 31 02 00 00 D0 3E CE F6 31 02 00 00 
{263} normal block at 0x00000231F5095A20, 16 bytes long.
 Data: < f	&#245;1           > 20 66 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000231F5096060, 16 bytes long.
 Data: <&#248;e	&#245;1           > F8 65 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000231F5090EA0, 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 0x00000231F5096330, 16 bytes long.
 Data: <&#208;e	&#245;1           > D0 65 09 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000231F50965D0, 992 bytes long.
 Data: <0c	&#245;1   &#160; 	&#245;1   > 30 63 09 F5 31 02 00 00 A0 0E 09 F5 31 02 00 00 
{95} normal block at 0x00000231F5090DE0, 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 0x00000231F50907B0, 16 bytes long.
 Data: <0&#196; &#245;1           > 30 C4 07 F5 31 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000231F507C430, 40 bytes long.
 Data: <&#176; 	&#245;1   &#224; 	&#245;1   > B0 07 09 F5 31 02 00 00 E0 0D 09 F5 31 02 00 00 
{72} normal block at 0x00000231F5090990, 16 bytes long.
 Data: < &#234;9 &#247;           > 80 EA 39 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000231F508FE00, 16 bytes long.
 Data: <@&#233;9 &#247;           > 40 E9 39 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000231F50904E0, 16 bytes long.
 Data: <&#248;W6 &#247;           > F8 57 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000231F508FBD0, 16 bytes long.
 Data: <&#216;W6 &#247;           > D8 57 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000231F50908A0, 16 bytes long.
 Data: <P 6 &#247;           > 50 04 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000231F508FC70, 16 bytes long.
 Data: <0 6 &#247;           > 30 04 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000231F508FEA0, 16 bytes long.
 Data: <&#224; 6 &#247;           > E0 02 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000231F508FF40, 16 bytes long.
 Data: <  6 &#247;           > 10 04 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000231F5090620, 16 bytes long.
 Data: <p 6 &#247;           > 70 04 36 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000231F508FE50, 16 bytes long.
 Data: < &#192;4 &#247;           > 18 C0 34 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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