Task 38621799

Name CDK2_A16_A10_r0_3-QUICO_ATM_OpenFF_CDK2-2-6-RND9430_0
Workunit 31572645
Created 20 Apr 2026, 11:27:54 UTC
Sent 20 Apr 2026, 11:27:56 UTC
Report deadline 25 Apr 2026, 11:27:56 UTC
Received 20 Apr 2026, 22:02:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586435
Run time 10 hours 23 min 3 sec
CPU time 10 hours 12 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.80 MB
Peak swap size 5.36 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:38:19 (6896): wrapper (7.9.26016): starting
21:38:19 (6896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
21:38:59 (6896): Library/usr/bin/tar.exe exited; CPU time 0.421875
21:38:59 (6896): 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:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
07:58:03 (6896): C:/Windows/system32/cmd.exe exited; CPU time 36750.796875
07:58:03 (6896): 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: 516856113 bytes.
Dumping objects ->
{3835262} normal block at 0x00000292B68204B0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000292B6820440, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000292B68207C0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x00000292B6820A60, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000292B6820750, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000292B833B8C0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000292B8427E80, 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) : {3835173} normal block at 0x00000292B6816900, 8 bytes long.
 Data: <  ~&#182;&#146;   > 00 00 7E B6 92 02 00 00 
{3834553} normal block at 0x00000292B84278D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000292B6816F90, 8 bytes long.
 Data: <&#208;&#233;)&#184;&#146;   > D0 E9 29 B8 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000292B681F550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000292B6805A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000292B6821250, 16 bytes long.
 Data: < 4&#130;&#182;&#146;           > 18 34 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000292B6820D00, 16 bytes long.
 Data: <&#240;3&#130;&#182;&#146;           > F0 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000292B681C8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000292B6821020, 16 bytes long.
 Data: <&#200;3&#130;&#182;&#146;           > C8 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000292B6820FD0, 16 bytes long.
 Data: <&#160;3&#130;&#182;&#146;           > A0 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000292B6820CB0, 16 bytes long.
 Data: <x3&#130;&#182;&#146;           > 78 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000292B6821390, 16 bytes long.
 Data: <P3&#130;&#182;&#146;           > 50 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000292B6820830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000292B6821160, 16 bytes long.
 Data: <&#248;Y &#182;&#146;           > F8 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000292B681C900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000292B6821200, 16 bytes long.
 Data: <&#208;Y &#182;&#146;           > D0 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000292B6821AC0, 16 bytes long.
 Data: <&#168;Y &#182;&#146;           > A8 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000292B68216B0, 16 bytes long.
 Data: < Y &#182;&#146;           > 80 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000292B6821110, 16 bytes long.
 Data: <XY &#182;&#146;           > 58 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000292B6821660, 16 bytes long.
 Data: <0Y &#182;&#146;           > 30 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000292B6820F80, 16 bytes long.
 Data: < Y &#182;&#146;           > 08 59 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000292B681C840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000292B6820F30, 16 bytes long.
 Data: <&#224;X &#182;&#146;           > E0 58 80 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000292B68058E0, 320 bytes long.
 Data: <0 &#130;&#182;&#146;   @&#200; &#182;&#146;   > 30 0F 82 B6 92 02 00 00 40 C8 81 B6 92 02 00 00 
{269} normal block at 0x00000292B6820DA0, 16 bytes long.
 Data: <03&#130;&#182;&#146;           > 30 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000292B6821340, 16 bytes long.
 Data: < 3&#130;&#182;&#146;           > 08 33 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000292B681C780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000292B6821A20, 16 bytes long.
 Data: <&#224;2&#130;&#182;&#146;           > E0 32 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000292B681CFC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000292B6821930, 16 bytes long.
 Data: <(2&#130;&#182;&#146;           > 28 32 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000292B68218E0, 16 bytes long.
 Data: < 2&#130;&#182;&#146;           > 00 32 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000292B68215C0, 16 bytes long.
 Data: <&#216;1&#130;&#182;&#146;           > D8 31 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000292B6820EE0, 16 bytes long.
 Data: <&#176;1&#130;&#182;&#146;           > B0 31 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000292B6821890, 16 bytes long.
 Data: < 1&#130;&#182;&#146;           > 88 31 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000292B6821840, 16 bytes long.
 Data: <`1&#130;&#182;&#146;           > 60 31 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000292B68214D0, 16 bytes long.
 Data: <  &#130;&#182;&#146;           > 90 05 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000292B6820590, 40 bytes long.
 Data: <&#208; &#130;&#182;&#146;   &#192;&#184;3&#184;&#146;   > D0 14 82 B6 92 02 00 00 C0 B8 33 B8 92 02 00 00 
{255} normal block at 0x00000292B6821750, 16 bytes long.
 Data: <@1&#130;&#182;&#146;           > 40 31 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000292B6821700, 16 bytes long.
 Data: < 1&#130;&#182;&#146;           > 18 31 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000292B681D260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000292B6820B70, 16 bytes long.
 Data: <&#240;0&#130;&#182;&#146;           > F0 30 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000292B68230F0, 992 bytes long.
 Data: <p &#130;&#182;&#146;   `&#210; &#182;&#146;   > 70 0B 82 B6 92 02 00 00 60 D2 81 B6 92 02 00 00 
{87} normal block at 0x00000292B681C3C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000292B6816F40, 16 bytes long.
 Data: <  &#130;&#182;&#146;           > 20 05 82 B6 92 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000292B6820520, 40 bytes long.
 Data: <@o &#182;&#146;   &#192;&#195; &#182;&#146;   > 40 6F 81 B6 92 02 00 00 C0 C3 81 B6 92 02 00 00 
{64} normal block at 0x00000292B6816220, 16 bytes long.
 Data: < &#234;t*&#247;           > 80 EA 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000292B6816860, 16 bytes long.
 Data: <@&#233;t*&#247;           > 40 E9 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000292B6816EA0, 16 bytes long.
 Data: <&#248;Wq*&#247;           > F8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000292B68166D0, 16 bytes long.
 Data: <&#216;Wq*&#247;           > D8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000292B68167C0, 16 bytes long.
 Data: <P q*&#247;           > 50 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000292B6816720, 16 bytes long.
 Data: <0 q*&#247;           > 30 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000292B6817170, 16 bytes long.
 Data: <&#224; q*&#247;           > E0 02 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000292B6816E50, 16 bytes long.
 Data: <  q*&#247;           > 10 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000292B6816CC0, 16 bytes long.
 Data: <p q*&#247;           > 70 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000292B6816680, 16 bytes long.
 Data: < &#192;o*&#247;           > 18 C0 6F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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