Task 38610549

Name CDK2_A03_A13_r0_5-QUICO_ATM_OpenFF_CDK2-2-6-RND0308_0
Workunit 31563431
Created 15 Apr 2026, 11:02:12 UTC
Sent 15 Apr 2026, 11:02:16 UTC
Report deadline 20 Apr 2026, 11:02:16 UTC
Received 15 Apr 2026, 21:07:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 10 hours 5 min 40 sec
CPU time 10 hours 26 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 799.22 MB
Peak swap size 12.90 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:06:13 (15756): wrapper (7.9.26016): starting
06:06:13 (15756): 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
06:06:16 (15756): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:06:16 (15756): 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 'F:\ProgramData\BOINC\slots\61\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 'F:\ProgramData\BOINC\slots\61\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
16:06:18 (15756): C:/Windows/system32/cmd.exe exited; CPU time 37592.515625
16:06:18 (15756): 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: 522802671 bytes.
Dumping objects ->
{3835191} normal block at 0x00000219C762D0B0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000219C59655E0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x00000219C5965180, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x00000219C5965500, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x00000219C5964FC0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x00000219C76776D0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x00000219C595E230, 8 bytes long.
 Data: <  &#145;&#197;    > 00 00 91 C5 19 02 00 00 
{3833961} normal block at 0x00000219C595E0A0, 8 bytes long.
 Data: <&#160;&#216;&#148;&#197;    > A0 D8 94 C5 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000219C5951690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000219C5952320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000219C5966780, 16 bytes long.
 Data: < l&#150;&#197;            > 08 6C 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000219C59660A0, 16 bytes long.
 Data: <&#224;k&#150;&#197;            > E0 6B 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000219C5961A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000219C5966370, 16 bytes long.
 Data: <&#184;k&#150;&#197;            > B8 6B 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000219C5965C90, 16 bytes long.
 Data: < k&#150;&#197;            > 90 6B 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000219C5965FB0, 16 bytes long.
 Data: <hk&#150;&#197;            > 68 6B 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219C5965BA0, 16 bytes long.
 Data: <@k&#150;&#197;            > 40 6B 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000219C59652D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000219C5966320, 16 bytes long.
 Data: <&#248;&#243;&#148;&#197;            > F8 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219C5961830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000219C5965B50, 16 bytes long.
 Data: <&#208;&#243;&#148;&#197;            > D0 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000219C5966730, 16 bytes long.
 Data: <&#168;&#243;&#148;&#197;            > A8 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219C59664B0, 16 bytes long.
 Data: < &#243;&#148;&#197;            > 80 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000219C59666E0, 16 bytes long.
 Data: <X&#243;&#148;&#197;            > 58 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000219C5966000, 16 bytes long.
 Data: <0&#243;&#148;&#197;            > 30 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219C59665A0, 16 bytes long.
 Data: < &#243;&#148;&#197;            > 08 F3 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000219C5961CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000219C59659C0, 16 bytes long.
 Data: <&#224;&#242;&#148;&#197;            > E0 F2 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219C594F2E0, 320 bytes long.
 Data: <&#192;Y&#150;&#197;    &#176; &#150;&#197;    > C0 59 96 C5 19 02 00 00 B0 1C 96 C5 19 02 00 00 
{276} normal block at 0x00000219C5965C40, 16 bytes long.
 Data: < k&#150;&#197;            > 20 6B 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219C5966500, 16 bytes long.
 Data: <&#248;j&#150;&#197;            > F8 6A 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000219C59611D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000219C5965B00, 16 bytes long.
 Data: <&#208;j&#150;&#197;            > D0 6A 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000219C59612F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000219C5965F60, 16 bytes long.
 Data: < j&#150;&#197;            > 18 6A 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219C5966640, 16 bytes long.
 Data: <&#240;i&#150;&#197;            > F0 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000219C5966140, 16 bytes long.
 Data: <&#200;i&#150;&#197;            > C8 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000219C59662D0, 16 bytes long.
 Data: <&#160;i&#150;&#197;            > A0 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000219C5965EC0, 16 bytes long.
 Data: <xi&#150;&#197;            > 78 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219C5965920, 16 bytes long.
 Data: <Pi&#150;&#197;            > 50 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219C5966190, 16 bytes long.
 Data: <`R&#150;&#197;            > 60 52 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219C5965260, 40 bytes long.
 Data: < a&#150;&#197;    &#208;vg&#199;    > 90 61 96 C5 19 02 00 00 D0 76 67 C7 19 02 00 00 
{262} normal block at 0x00000219C59660F0, 16 bytes long.
 Data: <0i&#150;&#197;            > 30 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000219C5965A10, 16 bytes long.
 Data: < i&#150;&#197;            > 08 69 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000219C5960ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000219C5966550, 16 bytes long.
 Data: <&#224;h&#150;&#197;            > E0 68 96 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000219C59668E0, 992 bytes long.
 Data: <Pe&#150;&#197;    &#208; &#150;&#197;    > 50 65 96 C5 19 02 00 00 D0 0E 96 C5 19 02 00 00 
{94} normal block at 0x00000219C59616B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000219C595E050, 16 bytes long.
 Data: < &#230;&#148;&#197;            > 20 E6 94 C5 19 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000219C594E620, 40 bytes long.
 Data: <P&#224;&#149;&#197;    &#176; &#150;&#197;    > 50 E0 95 C5 19 02 00 00 B0 16 96 C5 19 02 00 00 
{71} normal block at 0x00000219C595D470, 16 bytes long.
 Data: < &#234;&#250; &#247;           > 80 EA FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000219C595D970, 16 bytes long.
 Data: <@&#233;&#250; &#247;           > 40 E9 FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000219C595D380, 16 bytes long.
 Data: <&#248;W&#247; &#247;           > F8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000219C595D600, 16 bytes long.
 Data: <&#216;W&#247; &#247;           > D8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000219C595D2E0, 16 bytes long.
 Data: <P &#247; &#247;           > 50 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000219C595E000, 16 bytes long.
 Data: <0 &#247; &#247;           > 30 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000219C595DFB0, 16 bytes long.
 Data: <&#224; &#247; &#247;           > E0 02 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000219C595D6F0, 16 bytes long.
 Data: <  &#247; &#247;           > 10 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000219C595D650, 16 bytes long.
 Data: <p &#247; &#247;           > 70 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000219C595D420, 16 bytes long.
 Data: < &#192;&#245; &#247;           > 18 C0 F5 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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