Task 38623673

Name CDK2_A13_A04_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND6094_0
Workunit 31574247
Created 21 Apr 2026, 19:35:31 UTC
Sent 21 Apr 2026, 19:35:35 UTC
Report deadline 26 Apr 2026, 19:35:35 UTC
Received 22 Apr 2026, 3:05:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 13 min 20 sec
CPU time 5 hours 13 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 250.21 MB
Peak swap size 13.32 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:53:12 (18880): wrapper (7.9.26016): starting
14:53:12 (18880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
14:53:14 (18880): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:53:14 (18880): 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
20:01:06 (18880): C:/Windows/system32/cmd.exe exited; CPU time 18800.000000
20:01:06 (18880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 242906171 bytes.
Dumping objects ->
{3835322} normal block at 0x000001E1740DFF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001E1740E0220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001E1740E05A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000001E172524F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001E172524F20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001E174157DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001E1740808F0, 155 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) : {3835233} normal block at 0x000001E17251DA90, 8 bytes long.
 Data: <  Mr&#225;   > 00 00 4D 72 E1 01 00 00 
{3834585} normal block at 0x000001E1740801F0, 155 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 0x000001E17251D770, 8 bytes long.
 Data: < &#215;Pr&#225;   > 80 D7 50 72 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E172510D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E172511930, 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 0x000001E172525D60, 16 bytes long.
 Data: < gRr&#225;           > 88 67 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E172525680, 16 bytes long.
 Data: <`gRr&#225;           > 60 67 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E172520A90, 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 0x000001E1725262B0, 16 bytes long.
 Data: <8gRr&#225;           > 38 67 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E172525DB0, 16 bytes long.
 Data: < gRr&#225;           > 10 67 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E172525C20, 16 bytes long.
 Data: <&#232;fRr&#225;           > E8 66 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E172525EA0, 16 bytes long.
 Data: <&#192;fRr&#225;           > C0 66 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E172524890, 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 0x000001E172526210, 16 bytes long.
 Data: <8&#238;Pr&#225;           > 38 EE 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E172521570, 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 0x000001E1725254F0, 16 bytes long.
 Data: < &#238;Pr&#225;           > 10 EE 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1725258B0, 16 bytes long.
 Data: <&#232;&#237;Pr&#225;           > E8 ED 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E1725263A0, 16 bytes long.
 Data: <&#192;&#237;Pr&#225;           > C0 ED 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E172525630, 16 bytes long.
 Data: < &#237;Pr&#225;           > 98 ED 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E172525D10, 16 bytes long.
 Data: <p&#237;Pr&#225;           > 70 ED 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E172525FE0, 16 bytes long.
 Data: <H&#237;Pr&#225;           > 48 ED 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E172520CD0, 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 0x000001E172525BD0, 16 bytes long.
 Data: < &#237;Pr&#225;           > 20 ED 50 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E17250ED20, 320 bytes long.
 Data: <&#208;[Rr&#225;   &#208; Rr&#225;   > D0 5B 52 72 E1 01 00 00 D0 0C 52 72 E1 01 00 00 
{276} normal block at 0x000001E172525E50, 16 bytes long.
 Data: <&#160;fRr&#225;           > A0 66 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1725261C0, 16 bytes long.
 Data: <xfRr&#225;           > 78 66 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E172520E50, 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 0x000001E172525CC0, 16 bytes long.
 Data: <PfRr&#225;           > 50 66 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E172520A30, 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 0x000001E172526030, 16 bytes long.
 Data: < eRr&#225;           > 98 65 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E172525C70, 16 bytes long.
 Data: <peRr&#225;           > 70 65 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E172525860, 16 bytes long.
 Data: <HeRr&#225;           > 48 65 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E172525B30, 16 bytes long.
 Data: < eRr&#225;           > 20 65 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E172526170, 16 bytes long.
 Data: <&#248;dRr&#225;           > F8 64 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E172525810, 16 bytes long.
 Data: <&#208;dRr&#225;           > D0 64 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E172526080, 16 bytes long.
 Data: < LRr&#225;           > 10 4C 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E172524C10, 40 bytes long.
 Data: < `Rr&#225;   &#192;} t&#225;   > 80 60 52 72 E1 01 00 00 C0 7D 15 74 E1 01 00 00 
{262} normal block at 0x000001E172526350, 16 bytes long.
 Data: <&#176;dRr&#225;           > B0 64 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E172525E00, 16 bytes long.
 Data: < dRr&#225;           > 88 64 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E1725215D0, 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 0x000001E1725263F0, 16 bytes long.
 Data: <`dRr&#225;           > 60 64 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E172526460, 992 bytes long.
 Data: <&#240;cRr&#225;   &#208; Rr&#225;   > F0 63 52 72 E1 01 00 00 D0 15 52 72 E1 01 00 00 
{94} normal block at 0x000001E1725212D0, 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 0x000001E17251DE50, 16 bytes long.
 Data: <&#224;IRr&#225;           > E0 49 52 72 E1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E1725249E0, 40 bytes long.
 Data: <P&#222;Qr&#225;   &#208; Rr&#225;   > 50 DE 51 72 E1 01 00 00 D0 12 52 72 E1 01 00 00 
{71} normal block at 0x000001E17251DDB0, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E17251DCC0, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E17251DD10, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E17251DB80, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E17251D310, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E17251DB30, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E17251DF40, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E17251DEA0, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E17251D0E0, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E17251D1D0, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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