Task 38616867

Name CDK2_A03_A13_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND3095_0
Workunit 31568628
Created 17 Apr 2026, 23:40:55 UTC
Sent 17 Apr 2026, 23:41:22 UTC
Report deadline 22 Apr 2026, 23:41:22 UTC
Received 18 Apr 2026, 15:16:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 14 min 58 sec
CPU time 5 hours 14 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 809.32 MB
Peak swap size 13.09 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:24:09 (4572): wrapper (7.9.26016): starting
12:24:09 (4572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
12:24:11 (4572): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:24:11 (4572): 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
17:22:43 (4572): C:/Windows/system32/cmd.exe exited; CPU time 18898.734375
17:22:43 (4572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 247972331 bytes.
Dumping objects ->
{3835332} normal block at 0x000002368CE80990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000002368CE811E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000002368CE812C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000002368CE80A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002368CE80BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000002368CF74A90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002368B31A610, 160 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) : {3835243} normal block at 0x000002368B2E8310, 8 bytes long.
 Data: <  "&#139;6   > 00 00 22 8B 36 02 00 00 
{3834597} normal block at 0x000002368B31AD10, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002368B2E7D20, 8 bytes long.
 Data: <@=&#253;&#140;6   > 40 3D FD 8C 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002368B2F3B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002368B2DEA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002368B2F4FF0, 16 bytes long.
 Data: <8]/&#139;6           > 38 5D 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002368B2F4EB0, 16 bytes long.
 Data: < ]/&#139;6           > 10 5D 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002368B2EF0A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002368B2F4FA0, 16 bytes long.
 Data: <&#232;\/&#139;6           > E8 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002368B2F4AF0, 16 bytes long.
 Data: <&#192;\/&#139;6           > C0 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002368B2F4AA0, 16 bytes long.
 Data: < \/&#139;6           > 98 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002368B2F5680, 16 bytes long.
 Data: <p\/&#139;6           > 70 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002368B2EE620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002368B2F59A0, 16 bytes long.
 Data: <&#216;&#224;.&#139;6           > D8 E0 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002368B2EF760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002368B2F5950, 16 bytes long.
 Data: <&#176;&#224;.&#139;6           > B0 E0 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002368B2F58B0, 16 bytes long.
 Data: < &#224;.&#139;6           > 88 E0 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002368B2F4E10, 16 bytes long.
 Data: <`&#224;.&#139;6           > 60 E0 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002368B2F52C0, 16 bytes long.
 Data: <8&#224;.&#139;6           > 38 E0 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002368B2F5860, 16 bytes long.
 Data: < &#224;.&#139;6           > 10 E0 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002368B2F5630, 16 bytes long.
 Data: <&#232;&#223;.&#139;6           > E8 DF 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002368B2EF460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002368B2F5270, 16 bytes long.
 Data: <&#192;&#223;.&#139;6           > C0 DF 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002368B2EDFC0, 320 bytes long.
 Data: <pR/&#139;6   `&#244;.&#139;6   > 70 52 2F 8B 36 02 00 00 60 F4 2E 8B 36 02 00 00 
{279} normal block at 0x000002368B2F4B90, 16 bytes long.
 Data: <P\/&#139;6           > 50 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002368B2F4E60, 16 bytes long.
 Data: <(\/&#139;6           > 28 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002368B2EEB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002368B2F4D70, 16 bytes long.
 Data: < \/&#139;6           > 00 5C 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002368B2EF940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002368B2F4D20, 16 bytes long.
 Data: <H[/&#139;6           > 48 5B 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002368B2F5220, 16 bytes long.
 Data: < [/&#139;6           > 20 5B 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002368B2F50E0, 16 bytes long.
 Data: <&#248;Z/&#139;6           > F8 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002368B2F5540, 16 bytes long.
 Data: <&#208;Z/&#139;6           > D0 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002368B2F5130, 16 bytes long.
 Data: <&#168;Z/&#139;6           > A8 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002368B2F5810, 16 bytes long.
 Data: < Z/&#139;6           > 80 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002368B2F4CD0, 16 bytes long.
 Data: <`&#228;.&#139;6           > 60 E4 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002368B2EE460, 40 bytes long.
 Data: <&#208;L/&#139;6    J&#247;&#140;6   > D0 4C 2F 8B 36 02 00 00 90 4A F7 8C 36 02 00 00 
{265} normal block at 0x000002368B2F4F00, 16 bytes long.
 Data: <`Z/&#139;6           > 60 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002368B2F5720, 16 bytes long.
 Data: <8Z/&#139;6           > 38 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002368B2EF8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002368B2F5090, 16 bytes long.
 Data: < Z/&#139;6           > 10 5A 2F 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002368B2F5A10, 992 bytes long.
 Data: < P/&#139;6   &#224;&#248;.&#139;6   > 90 50 2F 8B 36 02 00 00 E0 F8 2E 8B 36 02 00 00 
{97} normal block at 0x000002368B2EF040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002368B2E7EB0, 16 bytes long.
 Data: < &#227;.&#139;6           > 10 E3 2E 8B 36 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002368B2EE310, 40 bytes long.
 Data: <&#176;~.&#139;6   @&#240;.&#139;6   > B0 7E 2E 8B 36 02 00 00 40 F0 2E 8B 36 02 00 00 
{74} normal block at 0x000002368B2E8720, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002368B2E84F0, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002368B2E89A0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002368B2E8C70, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002368B2E8BD0, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002368B2E8680, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002368B2E8B80, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002368B2E8090, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002368B2E8AE0, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002368B2E87C0, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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