Task 38621585

Name CDK2_A03_A16_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND2743_0
Workunit 31572449
Created 20 Apr 2026, 10:23:55 UTC
Sent 20 Apr 2026, 10:24:11 UTC
Report deadline 25 Apr 2026, 10:24:11 UTC
Received 20 Apr 2026, 18:49:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 3 hours 2 min 46 sec
CPU time 2 hours 55 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 866.88 MB
Peak swap size 13.40 GB
Peak disk usage 3.16 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:46:53 (159740): wrapper (7.9.26016): starting
08:46:53 (159740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
08:46:54 (159740): Library/usr/bin/tar.exe exited; CPU time 0.031250
08:46:54 (159740): 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
11:48:54 (159740): C:/Windows/system32/cmd.exe exited; CPU time 10506.046875
11:48:54 (159740): 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: 224463107 bytes.
Dumping objects ->
{3835510} normal block at 0x000001F4FE4B02F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001F4FE4B0280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001F4FE4B01A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001F4FE4B0750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001F4FE4B03D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001F4802B4480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001F4802CEAA0, 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) : {3835421} normal block at 0x000001F4FE4AD0D0, 8 bytes long.
 Data: <   &#254;&#244;   > 00 00 88 FE F4 01 00 00 
{3834680} normal block at 0x000001F4802CE940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001F4FE4ADD00, 8 bytes long.
 Data: < &#216;I&#254;&#244;   > 20 D8 49 FE F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F4FE4A1BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F4FE49F200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F4FE4B5DF0, 16 bytes long.
 Data: <&#232;eK&#254;&#244;           > E8 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F4FE4B5BC0, 16 bytes long.
 Data: <&#192;eK&#254;&#244;           > C0 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F4FE4B0EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F4FE4B5580, 16 bytes long.
 Data: < eK&#254;&#244;           > 98 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4FE4B59E0, 16 bytes long.
 Data: <peK&#254;&#244;           > 70 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F4FE4B5A80, 16 bytes long.
 Data: <HeK&#254;&#244;           > 48 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4FE4B5EE0, 16 bytes long.
 Data: < eK&#254;&#244;           > 20 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4FE4B07C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F4FE4B5D00, 16 bytes long.
 Data: <&#184;&#181;I&#254;&#244;           > B8 B5 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4FE4B0E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F4FE4B5350, 16 bytes long.
 Data: < &#181;I&#254;&#244;           > 90 B5 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4FE4B6070, 16 bytes long.
 Data: <h&#181;I&#254;&#244;           > 68 B5 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4FE4B5710, 16 bytes long.
 Data: <@&#181;I&#254;&#244;           > 40 B5 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4FE4B5A30, 16 bytes long.
 Data: < &#181;I&#254;&#244;           > 18 B5 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4FE4B58F0, 16 bytes long.
 Data: <&#240;&#180;I&#254;&#244;           > F0 B4 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4FE4B5440, 16 bytes long.
 Data: <&#200;&#180;I&#254;&#244;           > C8 B4 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4FE4B10D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F4FE4B58A0, 16 bytes long.
 Data: <&#160;&#180;I&#254;&#244;           > A0 B4 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4FE49B4A0, 320 bytes long.
 Data: <&#160;XK&#254;&#244;   &#208; K&#254;&#244;   > A0 58 4B FE F4 01 00 00 D0 10 4B FE F4 01 00 00 
{276} normal block at 0x000001F4FE4B5B20, 16 bytes long.
 Data: < eK&#254;&#244;           > 00 65 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4FE4B6200, 16 bytes long.
 Data: <&#216;dK&#254;&#244;           > D8 64 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4FE4B1610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F4FE4B5300, 16 bytes long.
 Data: <&#176;dK&#254;&#244;           > B0 64 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F4FE4B0A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F4FE4B5DA0, 16 bytes long.
 Data: <&#248;cK&#254;&#244;           > F8 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4FE4B5850, 16 bytes long.
 Data: <&#208;cK&#254;&#244;           > D0 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4FE4B56C0, 16 bytes long.
 Data: <&#168;cK&#254;&#244;           > A8 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4FE4B5FD0, 16 bytes long.
 Data: < cK&#254;&#244;           > 80 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4FE4B5AD0, 16 bytes long.
 Data: <XcK&#254;&#244;           > 58 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4FE4B5CB0, 16 bytes long.
 Data: <0cK&#254;&#244;           > 30 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4FE4B5C10, 16 bytes long.
 Data: <@ K&#254;&#244;           > 40 04 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4FE4B0440, 40 bytes long.
 Data: < \K&#254;&#244;    D+ &#244;   > 10 5C 4B FE F4 01 00 00 80 44 2B 80 F4 01 00 00 
{262} normal block at 0x000001F4FE4B6020, 16 bytes long.
 Data: < cK&#254;&#244;           > 10 63 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4FE4B5D50, 16 bytes long.
 Data: <&#232;bK&#254;&#244;           > E8 62 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F4FE4B0A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F4FE4B5530, 16 bytes long.
 Data: <&#192;bK&#254;&#244;           > C0 62 4B FE F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F4FE4B62C0, 992 bytes long.
 Data: <0UK&#254;&#244;     K&#254;&#244;   > 30 55 4B FE F4 01 00 00 10 0A 4B FE F4 01 00 00 
{94} normal block at 0x000001F4FE4B1190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F4FE4AD9E0, 16 bytes long.
 Data: < &#199;I&#254;&#244;           > 20 C7 49 FE F4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F4FE49C720, 40 bytes long.
 Data: <&#224;&#217;J&#254;&#244;     K&#254;&#244;   > E0 D9 4A FE F4 01 00 00 90 11 4B FE F4 01 00 00 
{71} normal block at 0x000001F4FE4ADDF0, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F4FE4AD7B0, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F4FE4AD260, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4FE4ADE90, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4FE4AD580, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4FE4ADB70, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4FE4AD350, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4FE4AD620, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4FE4AD440, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4FE4ACFE0, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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