Task 38613113

Name CDK2_A05_A14_r0_4-QUICO_ATM_OpenFF_CDK2-5-6-RND5010_0
Workunit 31565645
Created 16 Apr 2026, 16:05:25 UTC
Sent 16 Apr 2026, 16:05:28 UTC
Report deadline 21 Apr 2026, 16:05:28 UTC
Received 17 Apr 2026, 9:31:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 8 hours 53 min 17 sec
CPU time 8 hours 41 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 796.40 MB
Peak swap size 13.12 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
17:38:08 (12648): wrapper (7.9.26016): starting
17:38:08 (12648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
17:38:11 (12648): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:38:11 (12648): 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
02:30:31 (12648): C:/Windows/system32/cmd.exe exited; CPU time 31266.671875
02:30:31 (12648): 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: 445641047 bytes.
Dumping objects ->
{3835273} normal block at 0x000001CF72D51C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001CF72D523A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001CF72D51ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001CF72D51A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001CF72D52100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001CF72DCD8C0, 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) : {3835185} normal block at 0x000001CF711AA110, 8 bytes long.
 Data: <  &#190;r&#207;   > 00 00 BE 72 CF 01 00 00 
{3833951} normal block at 0x000001CF711AA8E0, 8 bytes long.
 Data: < &#190; q&#207;   > 80 BE 19 71 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CF7119E860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF7119BB10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001CF711B2D40, 16 bytes long.
 Data: <H4 q&#207;           > 48 34 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF711B2F70, 16 bytes long.
 Data: < 4 q&#207;           > 20 34 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF711ADF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001CF711B22F0, 16 bytes long.
 Data: <&#248;3 q&#207;           > F8 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF711B22A0, 16 bytes long.
 Data: <&#208;3 q&#207;           > D0 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF711B2840, 16 bytes long.
 Data: <&#168;3 q&#207;           > A8 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF711B2570, 16 bytes long.
 Data: < 3 q&#207;           > 80 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF711AC0E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001CF711B2D90, 16 bytes long.
 Data: <(&#174; q&#207;           > 28 AE 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF711ADDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001CF711B2B60, 16 bytes long.
 Data: < &#174; q&#207;           > 00 AE 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF711B2FC0, 16 bytes long.
 Data: <&#216;&#173; q&#207;           > D8 AD 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF711B25C0, 16 bytes long.
 Data: <&#176;&#173; q&#207;           > B0 AD 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF711B2340, 16 bytes long.
 Data: < &#173; q&#207;           > 88 AD 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF711B23E0, 16 bytes long.
 Data: <`&#173; q&#207;           > 60 AD 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF711B2CA0, 16 bytes long.
 Data: <8&#173; q&#207;           > 38 AD 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF711AD8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001CF711B30B0, 16 bytes long.
 Data: < &#173; q&#207;           > 10 AD 19 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF7119AD10, 320 bytes long.
 Data: <&#176;0 q&#207;   &#160;&#216; q&#207;   > B0 30 1B 71 CF 01 00 00 A0 D8 1A 71 CF 01 00 00 
{271} normal block at 0x000001CF711B2890, 16 bytes long.
 Data: <`3 q&#207;           > 60 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF711B2200, 16 bytes long.
 Data: <83 q&#207;           > 38 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF711ADAE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001CF711B2480, 16 bytes long.
 Data: < 3 q&#207;           > 10 33 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF711AE080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001CF711B2C50, 16 bytes long.
 Data: <X2 q&#207;           > 58 32 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF711B2A20, 16 bytes long.
 Data: <02 q&#207;           > 30 32 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF711B2CF0, 16 bytes long.
 Data: < 2 q&#207;           > 08 32 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF711B27F0, 16 bytes long.
 Data: <&#224;1 q&#207;           > E0 31 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF711B27A0, 16 bytes long.
 Data: <&#184;1 q&#207;           > B8 31 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF711B2390, 16 bytes long.
 Data: < 1 q&#207;           > 90 31 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF711B2B10, 16 bytes long.
 Data: < &#198; q&#207;           > 90 C6 1A 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF711AC690, 40 bytes long.
 Data: < + q&#207;   &#192;&#216;&#220;r&#207;   > 10 2B 1B 71 CF 01 00 00 C0 D8 DC 72 CF 01 00 00 
{257} normal block at 0x000001CF711B2BB0, 16 bytes long.
 Data: <p1 q&#207;           > 70 31 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF711B26B0, 16 bytes long.
 Data: <H1 q&#207;           > 48 31 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF711ADA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001CF711B2A70, 16 bytes long.
 Data: < 1 q&#207;           > 20 31 1B 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF711B3120, 992 bytes long.
 Data: <p* q&#207;    &#218; q&#207;   > 70 2A 1B 71 CF 01 00 00 80 DA 1A 71 CF 01 00 00 
{89} normal block at 0x000001CF711AD840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001CF711AA930, 16 bytes long.
 Data: <&#224;&#199; q&#207;           > E0 C7 1A 71 CF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CF711AC7E0, 40 bytes long.
 Data: <0&#169; q&#207;   @&#216; q&#207;   > 30 A9 1A 71 CF 01 00 00 40 D8 1A 71 CF 01 00 00 
{66} normal block at 0x000001CF711A9F80, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF711AAB60, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF711A9EE0, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF711AA700, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF711AA070, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF711AA020, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF711AA570, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF711AA2F0, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF711A9E90, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF711AAAC0, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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