Task 38628619

Name CDK2_A06_A05_r0_3-QUICO_ATM_OpenFF_CDK2-3-6-RND4855_0
Workunit 31578230
Created 24 Apr 2026, 20:21:13 UTC
Sent 24 Apr 2026, 20:21:20 UTC
Report deadline 29 Apr 2026, 20:21:20 UTC
Received 25 Apr 2026, 14:37:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 9 hours 49 min 22 sec
CPU time 9 hours 16 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.39 MB
Peak swap size 7.13 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:48:22 (1472): wrapper (7.9.26016): starting
21:48:22 (1472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
21:48:27 (1472): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:48:27 (1472): 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
07:36:43 (1472): C:/Windows/system32/cmd.exe exited; CPU time 33378.109375
07:36:43 (1472): 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: 401345861 bytes.
Dumping objects ->
{3835310} normal block at 0x000001D755C6CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001D754174920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001D754174DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001D754174D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001D754174CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001D755CB8A70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001D755CCF590, 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) : {3835221} normal block at 0x000001D75416D6D0, 8 bytes long.
 Data: <  NT&#215;   > 00 00 4E 54 D7 01 00 00 
{3834573} normal block at 0x000001D755CCFA60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D75416D630, 8 bytes long.
 Data: <&#160;&#161; T&#215;   > A0 A1 19 54 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D754161250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D754161A10, 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 0x000001D754175520, 16 bytes long.
 Data: <&#200;f T&#215;           > C8 66 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D754175980, 16 bytes long.
 Data: <&#160;f T&#215;           > A0 66 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D754171390, 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 0x000001D7541754D0, 16 bytes long.
 Data: <xf T&#215;           > 78 66 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D754175FC0, 16 bytes long.
 Data: <Pf T&#215;           > 50 66 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D7541762E0, 16 bytes long.
 Data: <(f T&#215;           > 28 66 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D754175750, 16 bytes long.
 Data: < f T&#215;           > 00 66 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D754174C30, 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 0x000001D754175D90, 16 bytes long.
 Data: <   T&#215;           > 18 07 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D754171150, 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 0x000001D754175F20, 16 bytes long.
 Data: <&#240;  T&#215;           > F0 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7541761A0, 16 bytes long.
 Data: <&#200;  T&#215;           > C8 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D754176240, 16 bytes long.
 Data: <&#160;  T&#215;           > A0 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D754175890, 16 bytes long.
 Data: <x  T&#215;           > 78 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D754175700, 16 bytes long.
 Data: <P  T&#215;           > 50 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D754175D40, 16 bytes long.
 Data: <(  T&#215;           > 28 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D754170F10, 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 0x000001D7541757A0, 16 bytes long.
 Data: <   T&#215;           > 00 06 16 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D754160600, 320 bytes long.
 Data: <&#160;W T&#215;      T&#215;   > A0 57 17 54 D7 01 00 00 10 0F 17 54 D7 01 00 00 
{275} normal block at 0x000001D7541758E0, 16 bytes long.
 Data: <&#224;e T&#215;           > E0 65 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D754175ED0, 16 bytes long.
 Data: <&#184;e T&#215;           > B8 65 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D754170970, 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 0x000001D754175E80, 16 bytes long.
 Data: < e T&#215;           > 90 65 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D754171270, 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 0x000001D7541757F0, 16 bytes long.
 Data: <&#216;d T&#215;           > D8 64 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7541755C0, 16 bytes long.
 Data: <&#176;d T&#215;           > B0 64 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D754175E30, 16 bytes long.
 Data: < d T&#215;           > 88 64 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D754175570, 16 bytes long.
 Data: <`d T&#215;           > 60 64 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D754175CF0, 16 bytes long.
 Data: <8d T&#215;           > 38 64 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D754175CA0, 16 bytes long.
 Data: < d T&#215;           > 10 64 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D754175B10, 16 bytes long.
 Data: <&#192;K T&#215;           > C0 4B 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D754174BC0, 40 bytes long.
 Data: < [ T&#215;   p&#138;&#203;U&#215;   > 10 5B 17 54 D7 01 00 00 70 8A CB 55 D7 01 00 00 
{261} normal block at 0x000001D754175AC0, 16 bytes long.
 Data: <&#240;c T&#215;           > F0 63 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D754175840, 16 bytes long.
 Data: <&#200;c T&#215;           > C8 63 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7541714B0, 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 0x000001D754175A70, 16 bytes long.
 Data: <&#160;c T&#215;           > A0 63 17 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D7541763A0, 992 bytes long.
 Data: <pZ T&#215;   &#176;  T&#215;   > 70 5A 17 54 D7 01 00 00 B0 14 17 54 D7 01 00 00 
{93} normal block at 0x000001D754170A90, 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 0x000001D75416D590, 16 bytes long.
 Data: <&#240;&#226; T&#215;           > F0 E2 15 54 D7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D75415E2F0, 40 bytes long.
 Data: < &#213; T&#215;      T&#215;   > 90 D5 16 54 D7 01 00 00 90 0A 17 54 D7 01 00 00 
{70} normal block at 0x000001D75416DEA0, 16 bytes long.
 Data: < &#234;&#198;&#221;&#247;           > 80 EA C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D75416DF40, 16 bytes long.
 Data: <@&#233;&#198;&#221;&#247;           > 40 E9 C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D75416D540, 16 bytes long.
 Data: <&#248;W&#195;&#221;&#247;           > F8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D75416D3B0, 16 bytes long.
 Data: <&#216;W&#195;&#221;&#247;           > D8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D75416D9F0, 16 bytes long.
 Data: <P &#195;&#221;&#247;           > 50 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D75416D680, 16 bytes long.
 Data: <0 &#195;&#221;&#247;           > 30 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D75416D4A0, 16 bytes long.
 Data: <&#224; &#195;&#221;&#247;           > E0 02 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D75416D5E0, 16 bytes long.
 Data: <  &#195;&#221;&#247;           > 10 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D75416DB30, 16 bytes long.
 Data: <p &#195;&#221;&#247;           > 70 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D75416D090, 16 bytes long.
 Data: < &#192;&#193;&#221;&#247;           > 18 C0 C1 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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