Task 38625459

Name cdk8_A22_A12_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND3201_0
Workunit 31575666
Created 23 Apr 2026, 17:30:35 UTC
Sent 23 Apr 2026, 17:30:39 UTC
Report deadline 28 Apr 2026, 17:30:39 UTC
Received 24 Apr 2026, 2:12:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 8 hours 36 min 33 sec
CPU time 7 hours 57 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 990.05 MB
Peak swap size 13.43 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:35:33 (20180): wrapper (7.9.26016): starting
10:35:33 (20180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A12_0.pdb
QB_A22_A12_0.xml
QB_A22_A12.inpcrd
QB_A22_A12_input.yaml
QB_A22_A12.pdb
QB_A22_A12.prmtop
QB_A22_A12_sys.xml
run.bat
run.sh
10:35:36 (20180): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:35:36 (20180): 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\1\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\1\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
19:10:59 (20180): C:/Windows/system32/cmd.exe exited; CPU time 28670.703125
19:10:59 (20180): 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: 418024295 bytes.
Dumping objects ->
{3835316} normal block at 0x00000218717E5760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000218717E55A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x00000218717E5530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000218717E54C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x00000218717E5450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x00000218735B7690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000218735CF230, 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) : {3835227} normal block at 0x00000218717DDA70, 8 bytes long.
 Data: <  &#190;q    > 00 00 BE 71 18 02 00 00 
{3834576} normal block at 0x00000218735CF390, 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 0x00000218717DDB10, 8 bytes long.
 Data: <@&#216;|q    > 40 D8 7C 71 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000218717D0D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000218717D2500, 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 0x00000218717E66A0, 16 bytes long.
 Data: <&#200;k~q            > C8 6B 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000218717E6650, 16 bytes long.
 Data: <&#160;k~q            > A0 6B 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218717E1850, 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 0x00000218717E5CA0, 16 bytes long.
 Data: <xk~q            > 78 6B 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218717E6010, 16 bytes long.
 Data: <Pk~q            > 50 6B 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218717E6290, 16 bytes long.
 Data: <(k~q            > 28 6B 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000218717E6740, 16 bytes long.
 Data: < k~q            > 00 6B 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218717E5300, 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 0x00000218717E5BB0, 16 bytes long.
 Data: < &#243;|q            > 98 F3 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218717E0CB0, 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 0x00000218717E5C00, 16 bytes long.
 Data: <p&#243;|q            > 70 F3 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000218717E6560, 16 bytes long.
 Data: <H&#243;|q            > 48 F3 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218717E5C50, 16 bytes long.
 Data: < &#243;|q            > 20 F3 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218717E5930, 16 bytes long.
 Data: <&#248;&#242;|q            > F8 F2 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218717E5DE0, 16 bytes long.
 Data: <&#208;&#242;|q            > D0 F2 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000218717E6380, 16 bytes long.
 Data: <&#168;&#242;|q            > A8 F2 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218717E1670, 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 0x00000218717E6600, 16 bytes long.
 Data: < &#242;|q            > 80 F2 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000218717CF280, 320 bytes long.
 Data: < f~q    p ~q    > 00 66 7E 71 18 02 00 00 70 16 7E 71 18 02 00 00 
{275} normal block at 0x00000218717E61A0, 16 bytes long.
 Data: <&#224;j~q            > E0 6A 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000218717E58E0, 16 bytes long.
 Data: <&#184;j~q            > B8 6A 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218717E1310, 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 0x00000218717E5980, 16 bytes long.
 Data: < j~q            > 90 6A 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218717E11F0, 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 0x00000218717E6470, 16 bytes long.
 Data: <&#216;i~q            > D8 69 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218717E5B60, 16 bytes long.
 Data: <&#176;i~q            > B0 69 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218717E5B10, 16 bytes long.
 Data: < i~q            > 88 69 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218717E67E0, 16 bytes long.
 Data: <`i~q            > 60 69 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218717E6420, 16 bytes long.
 Data: <8i~q            > 38 69 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218717E5A70, 16 bytes long.
 Data: < i~q            > 10 69 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000218717E6790, 16 bytes long.
 Data: <&#208;W~q            > D0 57 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000218717E57D0, 40 bytes long.
 Data: < g~q     v[s    > 90 67 7E 71 18 02 00 00 90 76 5B 73 18 02 00 00 
{261} normal block at 0x00000218717E5E30, 16 bytes long.
 Data: <&#240;h~q            > F0 68 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000218717E5A20, 16 bytes long.
 Data: <&#200;h~q            > C8 68 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000218717E19D0, 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 0x00000218717E5ED0, 16 bytes long.
 Data: <&#160;h~q            > A0 68 7E 71 18 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000218717E68A0, 992 bytes long.
 Data: <&#208;^~q    &#208; ~q    > D0 5E 7E 71 18 02 00 00 D0 19 7E 71 18 02 00 00 
{93} normal block at 0x00000218717E0C50, 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 0x00000218717DD6B0, 16 bytes long.
 Data: <0&#230;|q            > 30 E6 7C 71 18 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000218717CE630, 40 bytes long.
 Data: <&#176;&#214;}q    P ~q    > B0 D6 7D 71 18 02 00 00 50 0C 7E 71 18 02 00 00 
{70} normal block at 0x00000218717DD840, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218717DDD40, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218717DD980, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218717DD7F0, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000218717DD4D0, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000218717DDA20, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000218717DD2A0, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000218717DD480, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000218717DE0B0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000218717DD750, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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