Task 38611485

Name CDK2_A03_A01_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1078_2
Workunit 31560709
Created 15 Apr 2026, 20:02:25 UTC
Sent 15 Apr 2026, 20:02:31 UTC
Report deadline 20 Apr 2026, 20:02:31 UTC
Received 16 Apr 2026, 14:00:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 10 hours 52 min 10 sec
CPU time 10 hours 52 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 827.37 MB
Peak swap size 25.23 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:25:09 (10680): wrapper (7.9.26016): starting
05:25:09 (10680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
05:25:11 (10680): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:25:11 (10680): 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
15:59:31 (10680): C:/Windows/system32/cmd.exe exited; CPU time 39130.671875
15:59:31 (10680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 485456185 bytes.
Dumping objects ->
{3835225} normal block at 0x000001704D537620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001704D537B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001704D537A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001704D5380A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001704D510AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001704F2A9CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001704D55BC20, 140 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) : {3835136} normal block at 0x000001704D5068D0, 8 bytes long.
 Data: <  LMp   > 00 00 4C 4D 70 01 00 00 
{3834534} normal block at 0x000001704D55B670, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001704D506E20, 8 bytes long.
 Data: <P 8Op   > 50 0F 38 4F 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001704D510C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001704D4FBD20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001704D5124D0, 16 bytes long.
 Data: < 1QMp           > 98 31 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001704D512930, 16 bytes long.
 Data: <p1QMp           > 70 31 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001704D50AAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001704D512660, 16 bytes long.
 Data: <H1QMp           > 48 31 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001704D512700, 16 bytes long.
 Data: < 1QMp           > 20 31 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001704D512390, 16 bytes long.
 Data: <&#248;0QMp           > F8 30 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001704D512430, 16 bytes long.
 Data: <&#208;0QMp           > D0 30 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001704D5107C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001704D511D50, 16 bytes long.
 Data: <h PMp           > 68 9D 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001704D50A000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001704D512340, 16 bytes long.
 Data: <@ PMp           > 40 9D 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001704D511D00, 16 bytes long.
 Data: <  PMp           > 18 9D 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001704D511E90, 16 bytes long.
 Data: <&#240;&#156;PMp           > F0 9C 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001704D511FD0, 16 bytes long.
 Data: <&#200;&#156;PMp           > C8 9C 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001704D512480, 16 bytes long.
 Data: <&#160;&#156;PMp           > A0 9C 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001704D512B60, 16 bytes long.
 Data: <x&#156;PMp           > 78 9C 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001704D50AA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001704D511DF0, 16 bytes long.
 Data: <P&#156;PMp           > 50 9C 50 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001704D509C50, 320 bytes long.
 Data: <&#240; QMp    &#170;PMp   > F0 1D 51 4D 70 01 00 00 80 AA 50 4D 70 01 00 00 
{270} normal block at 0x000001704D512A70, 16 bytes long.
 Data: <&#176;0QMp           > B0 30 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001704D512C50, 16 bytes long.
 Data: < 0QMp           > 88 30 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001704D50A9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001704D5128E0, 16 bytes long.
 Data: <`0QMp           > 60 30 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001704D50A540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001704D5127F0, 16 bytes long.
 Data: <&#168;/QMp           > A8 2F 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001704D512890, 16 bytes long.
 Data: < /QMp           > 80 2F 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001704D512610, 16 bytes long.
 Data: <X/QMp           > 58 2F 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001704D511F80, 16 bytes long.
 Data: <0/QMp           > 30 2F 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001704D511F30, 16 bytes long.
 Data: < /QMp           > 08 2F 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001704D512A20, 16 bytes long.
 Data: <&#224;.QMp           > E0 2E 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001704D512B10, 16 bytes long.
 Data: <@ QMp           > 40 0B 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001704D510B40, 40 bytes long.
 Data: < +QMp   &#176;&#156;*Op   > 10 2B 51 4D 70 01 00 00 B0 9C 2A 4F 70 01 00 00 
{256} normal block at 0x000001704D512AC0, 16 bytes long.
 Data: <&#192;.QMp           > C0 2E 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001704D512520, 16 bytes long.
 Data: < .QMp           > 98 2E 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001704D50AC00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001704D5122A0, 16 bytes long.
 Data: <p.QMp           > 70 2E 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001704D512E70, 992 bytes long.
 Data: <&#160;"QMp    &#172;PMp   > A0 22 51 4D 70 01 00 00 00 AC 50 4D 70 01 00 00 
{88} normal block at 0x000001704D50A060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001704D5075F0, 16 bytes long.
 Data: <0 QMp           > 30 08 51 4D 70 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001704D510830, 40 bytes long.
 Data: <&#240;uPMp   `&#160;PMp   > F0 75 50 4D 70 01 00 00 60 A0 50 4D 70 01 00 00 
{65} normal block at 0x000001704D507500, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001704D506BF0, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001704D506BA0, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001704D507140, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001704D507410, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001704D507050, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001704D5070F0, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001704D507820, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001704D507000, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001704D5076E0, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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