Task 38613345

Name CDK2_A03_A13_r0_5-QUICO_ATM_OpenFF_CDK2-4-6-RND0308_0
Workunit 31565843
Created 16 Apr 2026, 18:51:33 UTC
Sent 16 Apr 2026, 18:51:40 UTC
Report deadline 21 Apr 2026, 18:51:40 UTC
Received 16 Apr 2026, 22:29:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 35 min 53 sec
CPU time 3 hours 35 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.05 MB
Peak swap size 13.18 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:53:05 (28948): wrapper (7.9.26016): starting
14:53:05 (28948): 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
14:53:06 (28948): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:53:06 (28948): 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\32\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\32\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
18:28:04 (28948): C:/Windows/system32/cmd.exe exited; CPU time 12937.812500
18:28:04 (28948): 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: 245153371 bytes.
Dumping objects ->
{3835266} normal block at 0x00000143F1564A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000143F1564890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000143F15646D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x00000143F15649E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000143F15647B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x00000143F325A540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000143F15C9A20, 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) : {3835177} normal block at 0x00000143F155D960, 8 bytes long.
 Data: <  &#148;&#241;C   > 00 00 94 F1 43 01 00 00 
{3834559} normal block at 0x00000143F15C9880, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000143F155D230, 8 bytes long.
 Data: < 6+&#243;C   > 10 36 2B F3 43 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000143F15507D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000143F1551BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000143F1565A70, 16 bytes long.
 Data: < gV&#241;C           > 18 67 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000143F1565570, 16 bytes long.
 Data: <&#240;fV&#241;C           > F0 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000143F1560E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000143F1565F20, 16 bytes long.
 Data: <&#200;fV&#241;C           > C8 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000143F15659D0, 16 bytes long.
 Data: <&#160;fV&#241;C           > A0 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000143F1565980, 16 bytes long.
 Data: <xfV&#241;C           > 78 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000143F1566290, 16 bytes long.
 Data: <PfV&#241;C           > 50 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000143F1564C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000143F15658E0, 16 bytes long.
 Data: <&#248;&#245;T&#241;C           > F8 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000143F15611F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000143F15656B0, 16 bytes long.
 Data: <&#208;&#245;T&#241;C           > D0 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000143F1565520, 16 bytes long.
 Data: <&#168;&#245;T&#241;C           > A8 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000143F1565930, 16 bytes long.
 Data: < &#245;T&#241;C           > 80 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000143F1565890, 16 bytes long.
 Data: <X&#245;T&#241;C           > 58 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000143F1565840, 16 bytes long.
 Data: <0&#245;T&#241;C           > 30 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000143F1566240, 16 bytes long.
 Data: < &#245;T&#241;C           > 08 F5 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000143F1560A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000143F1565660, 16 bytes long.
 Data: <&#224;&#244;T&#241;C           > E0 F4 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000143F154F4E0, 320 bytes long.
 Data: <`VV&#241;C   p V&#241;C   > 60 56 56 F1 43 01 00 00 70 0A 56 F1 43 01 00 00 
{272} normal block at 0x00000143F1565E80, 16 bytes long.
 Data: <0fV&#241;C           > 30 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000143F1565CA0, 16 bytes long.
 Data: < fV&#241;C           > 08 66 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000143F1560F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000143F1565C50, 16 bytes long.
 Data: <&#224;eV&#241;C           > E0 65 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000143F1561490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000143F15661A0, 16 bytes long.
 Data: <(eV&#241;C           > 28 65 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000143F1565480, 16 bytes long.
 Data: < eV&#241;C           > 00 65 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000143F1566150, 16 bytes long.
 Data: <&#216;dV&#241;C           > D8 64 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000143F1565AC0, 16 bytes long.
 Data: <&#176;dV&#241;C           > B0 64 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000143F1565DE0, 16 bytes long.
 Data: < dV&#241;C           > 88 64 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000143F1566060, 16 bytes long.
 Data: <`dV&#241;C           > 60 64 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000143F1565430, 16 bytes long.
 Data: <&#160;KV&#241;C           > A0 4B 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000143F1564BA0, 40 bytes long.
 Data: <0TV&#241;C   @&#165;%&#243;C   > 30 54 56 F1 43 01 00 00 40 A5 25 F3 43 01 00 00 
{258} normal block at 0x00000143F15661F0, 16 bytes long.
 Data: <@dV&#241;C           > 40 64 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000143F15657F0, 16 bytes long.
 Data: < dV&#241;C           > 18 64 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000143F1560D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000143F15660B0, 16 bytes long.
 Data: <&#240;cV&#241;C           > F0 63 56 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000143F15663F0, 992 bytes long.
 Data: <&#176;`V&#241;C     V&#241;C   > B0 60 56 F1 43 01 00 00 10 0D 56 F1 43 01 00 00 
{90} normal block at 0x00000143F1560C50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000143F155D8C0, 16 bytes long.
 Data: < &#198;T&#241;C           > 90 C6 54 F1 43 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000143F154C690, 40 bytes long.
 Data: <&#192;&#216;U&#241;C   P V&#241;C   > C0 D8 55 F1 43 01 00 00 50 0C 56 F1 43 01 00 00 
{67} normal block at 0x00000143F155D410, 16 bytes long.
 Data: < &#234;&#132;|&#247;           > 80 EA 84 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000143F155D0A0, 16 bytes long.
 Data: <@&#233;&#132;|&#247;           > 40 E9 84 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000143F155DD70, 16 bytes long.
 Data: <&#248;W |&#247;           > F8 57 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000143F155D690, 16 bytes long.
 Data: <&#216;W |&#247;           > D8 57 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000143F155D6E0, 16 bytes long.
 Data: <P  |&#247;           > 50 04 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000143F155DBE0, 16 bytes long.
 Data: <0  |&#247;           > 30 04 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000143F155D820, 16 bytes long.
 Data: <&#224;  |&#247;           > E0 02 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000143F155CF60, 16 bytes long.
 Data: <   |&#247;           > 10 04 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000143F155DD20, 16 bytes long.
 Data: <p  |&#247;           > 70 04 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000143F155D910, 16 bytes long.
 Data: < &#192; |&#247;           > 18 C0 7F 7C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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