Task 38610628

Name CDK2_A03_A02_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND2306_0
Workunit 31563495
Created 15 Apr 2026, 11:43:28 UTC
Sent 15 Apr 2026, 11:43:34 UTC
Report deadline 20 Apr 2026, 11:43:34 UTC
Received 16 Apr 2026, 12:34:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 9 hours 25 min 7 sec
CPU time 9 hours 25 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.52 MB
Peak swap size 9.89 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
05:51:34 (2176): wrapper (7.9.26016): starting
05:51:34 (2176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
05:51:38 (2176): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:51:38 (2176): 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\2\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\2\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:33:23 (2176): C:/Windows/system32/cmd.exe exited; CPU time 33907.140625
14:33:23 (2176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 307049381 bytes.
Dumping objects ->
{3835306} normal block at 0x000001B5E0FE1330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001B5E0FE1640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001B5E0FE1560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001B5E0FE0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001B5E0FE15D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001B5E10D34E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001B5E1025090, 180 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) : {3835217} normal block at 0x000001B5DF3E78D0, 8 bytes long.
 Data: <  8&#223;&#181;   > 00 00 38 DF B5 01 00 00 
{3834572} normal block at 0x000001B5E1024AF0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001B5DF3E7C90, 8 bytes long.
 Data: <&#128;  &#225;&#181;   > 80 0B 13 E1 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B5DF3F1280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B5DF3D5BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001B5DF3F2EF0, 16 bytes long.
 Data: <&#184;4?&#223;&#181;           > B8 34 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B5DF3F2E50, 16 bytes long.
 Data: <&#144;4?&#223;&#181;           > 90 34 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B5DF3ED7B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001B5DF3F2720, 16 bytes long.
 Data: <h4?&#223;&#181;           > 68 34 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5DF3F2590, 16 bytes long.
 Data: <@4?&#223;&#181;           > 40 34 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B5DF3F24F0, 16 bytes long.
 Data: < 4?&#223;&#181;           > 18 34 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B5DF3F2E00, 16 bytes long.
 Data: <&#240;3?&#223;&#181;           > F0 33 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B5DF3EC570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001B5DF3F2C70, 16 bytes long.
 Data: <x[=&#223;&#181;           > 78 5B 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B5DF3EDD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001B5DF3F2680, 16 bytes long.
 Data: <P[=&#223;&#181;           > 50 5B 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B5DF3F24A0, 16 bytes long.
 Data: <([=&#223;&#181;           > 28 5B 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5DF3F2450, 16 bytes long.
 Data: < [=&#223;&#181;           > 00 5B 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B5DF3F2C20, 16 bytes long.
 Data: <&#216;Z=&#223;&#181;           > D8 5A 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B5DF3F2DB0, 16 bytes long.
 Data: <&#176;Z=&#223;&#181;           > B0 5A 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B5DF3F2A40, 16 bytes long.
 Data: < Z=&#223;&#181;           > 88 5A 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B5DF3ED450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001B5DF3F26D0, 16 bytes long.
 Data: <`Z=&#223;&#181;           > 60 5A 3D DF B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B5DF3D5A60, 320 bytes long.
 Data: <&#208;&?&#223;&#181;   P&#212;>&#223;&#181;   > D0 26 3F DF B5 01 00 00 50 D4 3E DF B5 01 00 00 
{268} normal block at 0x000001B5DF3F2EA0, 16 bytes long.
 Data: <&#208;3?&#223;&#181;           > D0 33 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B5DF3F23B0, 16 bytes long.
 Data: <&#168;3?&#223;&#181;           > A8 33 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B5DF3EDF30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001B5DF3F2B30, 16 bytes long.
 Data: <&#128;3?&#223;&#181;           > 80 33 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5DF3ED2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001B5DF3F2D60, 16 bytes long.
 Data: <&#200;2?&#223;&#181;           > C8 32 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5DF3F2400, 16 bytes long.
 Data: <&#160;2?&#223;&#181;           > A0 32 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5DF3F2310, 16 bytes long.
 Data: <x2?&#223;&#181;           > 78 32 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B5DF3F28B0, 16 bytes long.
 Data: <P2?&#223;&#181;           > 50 32 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B5DF3F27C0, 16 bytes long.
 Data: <(2?&#223;&#181;           > 28 32 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B5DF3F3120, 16 bytes long.
 Data: < 2?&#223;&#181;           > 00 32 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B5DF3F2360, 16 bytes long.
 Data: <&#128;&#193;>&#223;&#181;           > 80 C1 3E DF B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B5DF3EC180, 40 bytes long.
 Data: <`#?&#223;&#181;   &#224;4 &#225;&#181;   > 60 23 3F DF B5 01 00 00 E0 34 0D E1 B5 01 00 00 
{254} normal block at 0x000001B5DF3F2CC0, 16 bytes long.
 Data: <&#224;1?&#223;&#181;           > E0 31 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B5DF3F2630, 16 bytes long.
 Data: <&#184;1?&#223;&#181;           > B8 31 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B5DF3EDE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001B5DF3F29A0, 16 bytes long.
 Data: <&#144;1?&#223;&#181;           > 90 31 3F DF B5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B5DF3F3190, 992 bytes long.
 Data: <&#160;)?&#223;&#181;    &#222;>&#223;&#181;   > A0 29 3F DF B5 01 00 00 10 DE 3E DF B5 01 00 00 
{86} normal block at 0x000001B5DF3ED390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001B5DF3E7290, 16 bytes long.
 Data: <&#208;&#194;>&#223;&#181;           > D0 C2 3E DF B5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B5DF3EC2D0, 40 bytes long.
 Data: <&#144;r>&#223;&#181;   &#144;&#211;>&#223;&#181;   > 90 72 3E DF B5 01 00 00 90 D3 3E DF B5 01 00 00 
{63} normal block at 0x000001B5DF3E7E70, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B5DF3E71F0, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B5DF3E72E0, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B5DF3E7380, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B5DF3E7A60, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B5DF3E7EC0, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B5DF3E7DD0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B5DF3E7B50, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B5DF3E76A0, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B5DF3E7D80, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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