Task 38620523

Name CDK2_A16_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND2362_0
Workunit 31571675
Created 19 Apr 2026, 9:22:06 UTC
Sent 19 Apr 2026, 9:22:08 UTC
Report deadline 24 Apr 2026, 9:22:08 UTC
Received 20 Apr 2026, 9:42:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650752
Run time 5 hours 43 min 10 sec
CPU time 5 hours 43 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,320.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.45 MB
Peak swap size 7.02 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:23:51 (13772): wrapper (7.9.26016): starting
11:23:51 (13772): 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
11:23:53 (13772): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:53 (13772): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:57:06 (13772): C:/Windows/system32/cmd.exe exited; CPU time 20590.015625
16:57:06 (13772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 309136983 bytes.
Dumping objects ->
{3835244} normal block at 0x0000018F541F4F00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000018F541F4E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000018F541F4DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000018F541F5050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000018F541F4B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000018F55F07000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835156} normal block at 0x0000018F541EDC30, 8 bytes long.
 Data: <  jT    > 00 00 6A 54 8F 01 00 00 
{3833951} normal block at 0x0000018F541ED9B0, 8 bytes long.
 Data: <p&#235;&#225;U    > 70 EB E1 55 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000018F541E12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018F541E2510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000018F541F5D70, 16 bytes long.
 Data: <(i T            > 28 69 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018F541F5A00, 16 bytes long.
 Data: < i T            > 00 69 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018F541F0F40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000018F541F6040, 16 bytes long.
 Data: <&#216;h T            > D8 68 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018F541F5AA0, 16 bytes long.
 Data: <&#176;h T            > B0 68 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F541F5FA0, 16 bytes long.
 Data: < h T            > 88 68 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018F541F58C0, 16 bytes long.
 Data: <`h T            > 60 68 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F541F5130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000018F541F5870, 16 bytes long.
 Data: <h&#241; T            > 68 F1 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018F541F0A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000018F541F5CD0, 16 bytes long.
 Data: <@&#241; T            > 40 F1 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018F541F5C80, 16 bytes long.
 Data: < &#241; T            > 18 F1 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018F541F5780, 16 bytes long.
 Data: <&#240;&#240; T            > F0 F0 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018F541F6590, 16 bytes long.
 Data: <&#200;&#240; T            > C8 F0 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F541F5B90, 16 bytes long.
 Data: <&#160;&#240; T            > A0 F0 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F541F5F50, 16 bytes long.
 Data: <x&#240; T            > 78 F0 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F541F0D00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000018F541F62C0, 16 bytes long.
 Data: <P&#240; T            > 50 F0 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F541DF050, 320 bytes long.
 Data: <&#192;b T       T    > C0 62 1F 54 8F 01 00 00 00 0D 1F 54 8F 01 00 00 
{271} normal block at 0x0000018F541F64A0, 16 bytes long.
 Data: <@h T            > 40 68 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018F541F6450, 16 bytes long.
 Data: < h T            > 18 68 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018F541F0CA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000018F541F63B0, 16 bytes long.
 Data: <&#240;g T            > F0 67 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018F541F09A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000018F541F5730, 16 bytes long.
 Data: <8g T            > 38 67 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018F541F6540, 16 bytes long.
 Data: < g T            > 10 67 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018F541F5BE0, 16 bytes long.
 Data: <&#232;f T            > E8 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018F541F6360, 16 bytes long.
 Data: <&#192;f T            > C0 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F541F64F0, 16 bytes long.
 Data: < f T            > 98 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F541F6130, 16 bytes long.
 Data: <pf T            > 70 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018F541F5B40, 16 bytes long.
 Data: <&#192;P T            > C0 50 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018F541F50C0, 40 bytes long.
 Data: <@[ T     p&#240;U    > 40 5B 1F 54 8F 01 00 00 00 70 F0 55 8F 01 00 00 
{257} normal block at 0x0000018F541F5C30, 16 bytes long.
 Data: <Pf T            > 50 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018F541F5820, 16 bytes long.
 Data: <(f T            > 28 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018F541F1540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000018F541F6400, 16 bytes long.
 Data: < f T            > 00 66 1F 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018F541F6600, 992 bytes long.
 Data: < d T    @  T    > 00 64 1F 54 8F 01 00 00 40 15 1F 54 8F 01 00 00 
{89} normal block at 0x0000018F541F17E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000018F541EDB90, 16 bytes long.
 Data: <P&#237; T            > 50 ED 1D 54 8F 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000018F541DED50, 40 bytes long.
 Data: < &#219; T    &#224;  T    > 90 DB 1E 54 8F 01 00 00 E0 17 1F 54 8F 01 00 00 
{66} normal block at 0x0000018F541ED910, 16 bytes long.
 Data: < &#234;&#240;&#238;&#247;           > 80 EA F0 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018F541EDAA0, 16 bytes long.
 Data: <@&#233;&#240;&#238;&#247;           > 40 E9 F0 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018F541ED870, 16 bytes long.
 Data: <&#248;W&#237;&#238;&#247;           > F8 57 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018F541EDE10, 16 bytes long.
 Data: <&#216;W&#237;&#238;&#247;           > D8 57 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F541ED7D0, 16 bytes long.
 Data: <P &#237;&#238;&#247;           > 50 04 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F541ED820, 16 bytes long.
 Data: <0 &#237;&#238;&#247;           > 30 04 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F541ECF60, 16 bytes long.
 Data: <&#224; &#237;&#238;&#247;           > E0 02 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F541ED780, 16 bytes long.
 Data: <  &#237;&#238;&#247;           > 10 04 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F541ED960, 16 bytes long.
 Data: <p &#237;&#238;&#247;           > 70 04 ED EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018F541ED280, 16 bytes long.
 Data: < &#192;&#235;&#238;&#247;           > 18 C0 EB EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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