Task 38609464

Name CDK2_A14_A02_r0_5-QUICO_ATM_OpenFF_CDK2-1-6-RND5716_1
Workunit 31562506
Created 14 Apr 2026, 23:55:45 UTC
Sent 14 Apr 2026, 23:55:52 UTC
Report deadline 19 Apr 2026, 23:55:52 UTC
Received 15 Apr 2026, 13:49:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 9 hours 6 min 58 sec
CPU time 8 hours 57 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.48 MB
Peak swap size 19.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:43:28 (10988): wrapper (7.9.26016): starting
06:43:28 (10988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
06:43:30 (10988): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:43:30 (10988): 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
15:49:33 (10988): C:/Windows/system32/cmd.exe exited; CPU time 32268.312500
15:49:33 (10988): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 389399989 bytes.
Dumping objects ->
{3835226} normal block at 0x00000000004F3270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x00000000004F3120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000000004F30B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x00000000004F2F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000000004F2E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x00000000026FAF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000000000265D820, 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) : {3835137} normal block at 0x00000000004ECD10, 8 bytes long.
 Data: <  E     > 00 00 45 00 00 00 00 00 
{3834535} normal block at 0x000000000265DDD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000000004ECF40, 8 bytes long.
 Data: <0&#211;M     > 30 D3 4D 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000004E5980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004E6AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000000004F2310, 16 bytes long.
 Data: < +O             > 08 2B 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000004F1F50, 16 bytes long.
 Data: <&#224;*O             > E0 2A 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004F08A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000000004F1E10, 16 bytes long.
 Data: <&#184;*O             > B8 2A 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004F21D0, 16 bytes long.
 Data: < *O             > 90 2A 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000004F1D70, 16 bytes long.
 Data: <h*O             > 68 2A 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000004F2720, 16 bytes long.
 Data: <@*O             > 40 2A 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000004F2D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000000004F1CD0, 16 bytes long.
 Data: < &#193;N             > 88 C1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000004F1440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000000004F1B40, 16 bytes long.
 Data: <`&#193;N             > 60 C1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004F1E60, 16 bytes long.
 Data: <8&#193;N             > 38 C1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004F2270, 16 bytes long.
 Data: < &#193;N             > 10 C1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004F24F0, 16 bytes long.
 Data: <&#232;&#192;N             > E8 C0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000004F1D20, 16 bytes long.
 Data: <&#192;&#192;N             > C0 C0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000004F26D0, 16 bytes long.
 Data: < &#192;N             > 98 C0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000004F0F60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000000004F2770, 16 bytes long.
 Data: <p&#192;N             > 70 C0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004EC070, 320 bytes long.
 Data: <p'O     ` O     > 70 27 4F 00 00 00 00 00 60 0F 4F 00 00 00 00 00 
{267} normal block at 0x00000000004F1AF0, 16 bytes long.
 Data: < *O             > 20 2A 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000004F1FF0, 16 bytes long.
 Data: <&#248;)O             > F8 29 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000004F0720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000000004F1BE0, 16 bytes long.
 Data: <&#208;)O             > D0 29 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004F0C00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000000004F1EB0, 16 bytes long.
 Data: < )O             > 18 29 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004F1B90, 16 bytes long.
 Data: <&#240;(O             > F0 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004F1AA0, 16 bytes long.
 Data: <&#200;(O             > C8 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000004F2220, 16 bytes long.
 Data: <&#160;(O             > A0 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000004F22C0, 16 bytes long.
 Data: <x(O             > 78 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004F2360, 16 bytes long.
 Data: <P(O             > 50 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000004F1820, 16 bytes long.
 Data: < &#206;M             > 90 CE 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004DCE90, 40 bytes long.
 Data: <  O      &#175;o     > 20 18 4F 00 00 00 00 00 00 AF 6F 02 00 00 00 00 
{253} normal block at 0x00000000004F2680, 16 bytes long.
 Data: <0(O             > 30 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000004F2630, 16 bytes long.
 Data: < (O             > 08 28 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000004F0E40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000000004F1DC0, 16 bytes long.
 Data: <&#224;'O             > E0 27 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000004F27E0, 992 bytes long.
 Data: <&#192; O     @ O     > C0 1D 4F 00 00 00 00 00 40 0E 4F 00 00 00 00 00 
{85} normal block at 0x00000000004F0EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000000004EC6D0, 16 bytes long.
 Data: <&#160;&#194;M             > A0 C2 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000000004DC2A0, 40 bytes long.
 Data: <&#208;&#198;N     &#160; O     > D0 C6 4E 00 00 00 00 00 A0 0E 4F 00 00 00 00 00 
{62} normal block at 0x00000000004EC2C0, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004ECB30, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004ECBD0, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004ECAE0, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004EC680, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004EC360, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004EC900, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000004ECD60, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000000004ECFE0, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000000004ED170, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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