Task 38624422

Name CDK2_A06_A01_r0_4-QUICO_ATM_OpenFF_CDK2-2-6-RND6462_2
Workunit 31574433
Created 22 Apr 2026, 23:03:48 UTC
Sent 22 Apr 2026, 23:03:51 UTC
Report deadline 27 Apr 2026, 23:03:51 UTC
Received 23 Apr 2026, 6:54:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 29 min 35 sec
CPU time 3 hours 2 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 796.63 MB
Peak swap size 8.62 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:25:21 (14052): wrapper (7.9.26016): starting
05:25:21 (14052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
05:25:22 (14052): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:25:22 (14052): 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\6\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\6\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
08:54:18 (14052): C:/Windows/system32/cmd.exe exited; CPU time 10935.390625
08:54:18 (14052): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 183636057 bytes.
Dumping objects ->
{3835298} normal block at 0x000002AFD31A5CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002AFD1306520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002AFD1306830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002AFD13068A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002AFD1306210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000002AFD3147D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002AFD31D5DF0, 235 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) : {3835209} normal block at 0x000002AFD12FEBD0, 8 bytes long.
 Data: <  {&#209;&#175;   > 00 00 7B D1 AF 02 00 00 
{3834587} normal block at 0x000002AFD3140E40, 235 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 0x000002AFD12FEAE0, 8 bytes long.
 Data: <`E &#211;&#175;   > 60 45 1A D3 AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AFD12F1C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AFD12F3860, 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 0x000002AFD1306A50, 16 bytes long.
 Data: < |0&#209;&#175;           > 98 7C 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AFD1306C30, 16 bytes long.
 Data: <p|0&#209;&#175;           > 70 7C 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AFD1302100, 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 0x000002AFD1306F00, 16 bytes long.
 Data: <H|0&#209;&#175;           > 48 7C 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AFD13072C0, 16 bytes long.
 Data: < |0&#209;&#175;           > 20 7C 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AFD1306A00, 16 bytes long.
 Data: <&#248;{0&#209;&#175;           > F8 7B 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AFD1306B90, 16 bytes long.
 Data: <&#208;{0&#209;&#175;           > D0 7B 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AFD1306750, 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 0x000002AFD13069B0, 16 bytes long.
 Data: < :/&#209;&#175;           > 98 3A 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AFD13021C0, 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 0x000002AFD1306D20, 16 bytes long.
 Data: <p:/&#209;&#175;           > 70 3A 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AFD1307360, 16 bytes long.
 Data: <H:/&#209;&#175;           > 48 3A 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AFD1307810, 16 bytes long.
 Data: < :/&#209;&#175;           > 20 3A 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AFD1307720, 16 bytes long.
 Data: <&#248;9/&#209;&#175;           > F8 39 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AFD1306EB0, 16 bytes long.
 Data: <&#208;9/&#209;&#175;           > D0 39 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AFD1307770, 16 bytes long.
 Data: <&#168;9/&#209;&#175;           > A8 39 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AFD1302CA0, 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 0x000002AFD1306BE0, 16 bytes long.
 Data: < 9/&#209;&#175;           > 80 39 2F D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AFD12F3980, 320 bytes long.
 Data: <&#224;k0&#209;&#175;   &#160;,0&#209;&#175;   > E0 6B 30 D1 AF 02 00 00 A0 2C 30 D1 AF 02 00 00 
{275} normal block at 0x000002AFD13076D0, 16 bytes long.
 Data: <&#176;{0&#209;&#175;           > B0 7B 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AFD1307270, 16 bytes long.
 Data: < {0&#209;&#175;           > 88 7B 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AFD1302940, 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 0x000002AFD1307540, 16 bytes long.
 Data: <`{0&#209;&#175;           > 60 7B 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AFD13022E0, 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 0x000002AFD13077C0, 16 bytes long.
 Data: <&#168;z0&#209;&#175;           > A8 7A 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AFD1307680, 16 bytes long.
 Data: < z0&#209;&#175;           > 80 7A 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AFD1307310, 16 bytes long.
 Data: <Xz0&#209;&#175;           > 58 7A 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AFD1307900, 16 bytes long.
 Data: <0z0&#209;&#175;           > 30 7A 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AFD13075E0, 16 bytes long.
 Data: < z0&#209;&#175;           > 08 7A 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AFD1306DC0, 16 bytes long.
 Data: <&#224;y0&#209;&#175;           > E0 79 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AFD1307130, 16 bytes long.
 Data: < e0&#209;&#175;           > 90 65 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AFD1306590, 40 bytes long.
 Data: <0q0&#209;&#175;    } &#211;&#175;   > 30 71 30 D1 AF 02 00 00 80 7D 14 D3 AF 02 00 00 
{261} normal block at 0x000002AFD13074A0, 16 bytes long.
 Data: <&#192;y0&#209;&#175;           > C0 79 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AFD1306CD0, 16 bytes long.
 Data: < y0&#209;&#175;           > 98 79 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AFD1302880, 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 0x000002AFD1307860, 16 bytes long.
 Data: <py0&#209;&#175;           > 70 79 30 D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AFD1307970, 992 bytes long.
 Data: <`x0&#209;&#175;    (0&#209;&#175;   > 60 78 30 D1 AF 02 00 00 80 28 30 D1 AF 02 00 00 
{93} normal block at 0x000002AFD1302A00, 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 0x000002AFD12FF0D0, 16 bytes long.
 Data: <&#176;&#225;.&#209;&#175;           > B0 E1 2E D1 AF 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AFD12EE1B0, 40 bytes long.
 Data: <&#208;&#240;/&#209;&#175;    *0&#209;&#175;   > D0 F0 2F D1 AF 02 00 00 00 2A 30 D1 AF 02 00 00 
{70} normal block at 0x000002AFD12FEA90, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AFD12FEB30, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AFD12FED10, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AFD12FEF90, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AFD12FE9F0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AFD12FE2C0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AFD12FEA40, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AFD12FEFE0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AFD12FE4F0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AFD12FE1D0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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