Task 38619080

Name CDK2_A16_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND2362_0
Workunit 31570485
Created 18 Apr 2026, 18:32:21 UTC
Sent 18 Apr 2026, 18:32:40 UTC
Report deadline 23 Apr 2026, 18:32:40 UTC
Received 19 Apr 2026, 9:21:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 8 hours 52 min 17 sec
CPU time 8 hours 28 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 837.43 MB
Peak swap size 8.64 GB
Peak disk usage 4.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:30:06 (20204): wrapper (7.9.26016): starting
18:30:06 (20204): 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
18:30:07 (20204): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:30:07 (20204): 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
03:20:16 (20204): C:/Windows/system32/cmd.exe exited; CPU time 30501.968750
03:20:16 (20204): 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: 685372229 bytes.
Dumping objects ->
{3835481} normal block at 0x00000231401D2AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000231401D2C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000231401D31A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x00000231401D2B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x00000231401D2BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x00000231401D05F0, 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) : {3835393} normal block at 0x000002313E3EEEE0, 8 bytes long.
 Data: <  &#140;>1   > 00 00 8C 3E 31 02 00 00 
{3833959} normal block at 0x000002313E3EE3F0, 8 bytes long.
 Data: <&#208;&#218;=>1   > D0 DA 3D 3E 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002313E3E1060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002313E3E1B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002313E3F67D0, 16 bytes long.
 Data: < x?>1           > 88 78 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002313E3F6780, 16 bytes long.
 Data: <`x?>1           > 60 78 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002313E3F20B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002313E3F6A00, 16 bytes long.
 Data: <8x?>1           > 38 78 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002313E3F6820, 16 bytes long.
 Data: < x?>1           > 10 78 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002313E3F66E0, 16 bytes long.
 Data: <&#232;w?>1           > E8 77 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002313E3F6B40, 16 bytes long.
 Data: <&#192;w?>1           > C0 77 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002313E3F4DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002313E3F6A50, 16 bytes long.
 Data: <X&#253;=>1           > 58 FD 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002313E3F2350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002313E3F7360, 16 bytes long.
 Data: <0&#253;=>1           > 30 FD 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002313E3F7270, 16 bytes long.
 Data: < &#253;=>1           > 08 FD 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002313E3F6E60, 16 bytes long.
 Data: <&#224;&#252;=>1           > E0 FC 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002313E3F6AF0, 16 bytes long.
 Data: <&#184;&#252;=>1           > B8 FC 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002313E3F7400, 16 bytes long.
 Data: < &#252;=>1           > 90 FC 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002313E3F6E10, 16 bytes long.
 Data: <h&#252;=>1           > 68 FC 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002313E3F28F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002313E3F6690, 16 bytes long.
 Data: <@&#252;=>1           > 40 FC 3D 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002313E3DFC40, 320 bytes long.
 Data: < f?>1   &#240;(?>1   > 90 66 3F 3E 31 02 00 00 F0 28 3F 3E 31 02 00 00 
{275} normal block at 0x000002313E3F6DC0, 16 bytes long.
 Data: <&#160;w?>1           > A0 77 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002313E3F74A0, 16 bytes long.
 Data: <xw?>1           > 78 77 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002313E3F26B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002313E3F6D70, 16 bytes long.
 Data: <Pw?>1           > 50 77 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002313E3F2590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002313E3F7220, 16 bytes long.
 Data: < v?>1           > 98 76 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002313E3F6EB0, 16 bytes long.
 Data: <pv?>1           > 70 76 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002313E3F6870, 16 bytes long.
 Data: <Hv?>1           > 48 76 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002313E3F69B0, 16 bytes long.
 Data: < v?>1           > 20 76 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002313E3F70E0, 16 bytes long.
 Data: <&#248;u?>1           > F8 75 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002313E3F6C80, 16 bytes long.
 Data: <&#208;u?>1           > D0 75 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002313E3F6F00, 16 bytes long.
 Data: <PM?>1           > 50 4D 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002313E3F4D50, 40 bytes long.
 Data: < o?>1   &#240;  @1   > 00 6F 3F 3E 31 02 00 00 F0 05 1D 40 31 02 00 00 
{261} normal block at 0x000002313E3F6640, 16 bytes long.
 Data: <&#176;u?>1           > B0 75 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002313E3F65F0, 16 bytes long.
 Data: < u?>1           > 88 75 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002313E3F1C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002313E3F71D0, 16 bytes long.
 Data: <`u?>1           > 60 75 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002313E3F7560, 992 bytes long.
 Data: <&#208;q?>1     ?>1   > D0 71 3F 3E 31 02 00 00 90 1C 3F 3E 31 02 00 00 
{93} normal block at 0x000002313E3F2110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002313E3EEE40, 16 bytes long.
 Data: < S?>1           > 00 53 3F 3E 31 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002313E3F5300, 40 bytes long.
 Data: <@&#238;>>1    !?>1   > 40 EE 3E 3E 31 02 00 00 10 21 3F 3E 31 02 00 00 
{70} normal block at 0x000002313E3EEB70, 16 bytes long.
 Data: < &#234; &#239;&#247;           > 80 EA 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002313E3EE3A0, 16 bytes long.
 Data: <@&#233; &#239;&#247;           > 40 E9 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002313E3EEE90, 16 bytes long.
 Data: <&#248;W&#140;&#239;&#247;           > F8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002313E3EED50, 16 bytes long.
 Data: <&#216;W&#140;&#239;&#247;           > D8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002313E3EE170, 16 bytes long.
 Data: <P &#140;&#239;&#247;           > 50 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002313E3EEDA0, 16 bytes long.
 Data: <0 &#140;&#239;&#247;           > 30 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002313E3EE990, 16 bytes long.
 Data: <&#224; &#140;&#239;&#247;           > E0 02 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002313E3EEC60, 16 bytes long.
 Data: <  &#140;&#239;&#247;           > 10 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002313E3EE210, 16 bytes long.
 Data: <p &#140;&#239;&#247;           > 70 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002313E3EEA80, 16 bytes long.
 Data: < &#192;&#138;&#239;&#247;           > 18 C0 8A EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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