Task 38606130

Name CDK2_A09_A10_r0_2-QUICO_ATM_OpenFF_CDK2-0-6-RND9229_0
Workunit 31559940
Created 14 Apr 2026, 7:44:23 UTC
Sent 14 Apr 2026, 7:44:26 UTC
Report deadline 19 Apr 2026, 7:44:26 UTC
Received 15 Apr 2026, 2:40:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 4 hours 58 min 18 sec
CPU time 4 hours 48 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.72 MB
Peak swap size 13.16 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:52:24 (56824): wrapper (7.9.26016): starting
22:52:24 (56824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
22:52:25 (56824): Library/usr/bin/tar.exe exited; CPU time 0.046875
22:52:25 (56824): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
04:37:15 (56824): C:/Windows/system32/cmd.exe exited; CPU time 17331.562500
04:37:15 (56824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 645921845 bytes.
Dumping objects ->
{3835557} normal block at 0x00000267F92E4830, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x00000267FAF8F5A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x00000267FAF8FE40, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x00000267FAF8F780, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x00000267FAF90560, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x00000267F92E4EC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x00000267F9349900, 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) : {3835468} normal block at 0x00000267F92DD430, 8 bytes long.
 Data: <  )&#249;g   > 00 00 29 F9 67 02 00 00 
{3834691} normal block at 0x00000267F9349F80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000267F92DDC00, 8 bytes long.
 Data: <&#208;3&#250;&#250;g   > D0 33 FA FA 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000267F92D1660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000267F92D2120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000267F92E5970, 16 bytes long.
 Data: <&#184;f.&#249;g           > B8 66 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000267F92E5420, 16 bytes long.
 Data: < f.&#249;g           > 90 66 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000267F92E0F60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000267F92E5740, 16 bytes long.
 Data: <hf.&#249;g           > 68 66 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000267F92E5920, 16 bytes long.
 Data: <@f.&#249;g           > 40 66 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000267F92E6320, 16 bytes long.
 Data: < f.&#249;g           > 18 66 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000267F92E5F10, 16 bytes long.
 Data: <&#240;e.&#249;g           > F0 65 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000267F92E4A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000267F92E5EC0, 16 bytes long.
 Data: <h -&#249;g           > 68 07 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000267F92E09C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000267F92E5790, 16 bytes long.
 Data: <@ -&#249;g           > 40 07 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000267F92E60A0, 16 bytes long.
 Data: <  -&#249;g           > 18 07 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000267F92E5E20, 16 bytes long.
 Data: <&#240; -&#249;g           > F0 06 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000267F92E5E70, 16 bytes long.
 Data: <&#200; -&#249;g           > C8 06 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000267F92E6050, 16 bytes long.
 Data: <&#160; -&#249;g           > A0 06 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000267F92E54C0, 16 bytes long.
 Data: <x -&#249;g           > 78 06 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000267F92E1680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000267F92E5FB0, 16 bytes long.
 Data: <P -&#249;g           > 50 06 2D F9 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000267F92D0650, 320 bytes long.
 Data: <&#176;_.&#249;g     .&#249;g   > B0 5F 2E F9 67 02 00 00 80 16 2E F9 67 02 00 00 
{277} normal block at 0x00000267F92E5DD0, 16 bytes long.
 Data: <&#208;e.&#249;g           > D0 65 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000267F92E5880, 16 bytes long.
 Data: <&#168;e.&#249;g           > A8 65 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000267F92E0960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000267F92E5D80, 16 bytes long.
 Data: < e.&#249;g           > 80 65 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000267F92E0D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000267F92E53D0, 16 bytes long.
 Data: <&#200;d.&#249;g           > C8 64 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000267F92E5A60, 16 bytes long.
 Data: <&#160;d.&#249;g           > A0 64 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000267F92E5C40, 16 bytes long.
 Data: <xd.&#249;g           > 78 64 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000267F92E5830, 16 bytes long.
 Data: <Pd.&#249;g           > 50 64 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000267F92E56F0, 16 bytes long.
 Data: <(d.&#249;g           > 28 64 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000267F92E5560, 16 bytes long.
 Data: < d.&#249;g           > 00 64 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000267F92E57E0, 16 bytes long.
 Data: < M.&#249;g           > 00 4D 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000267F92E4D00, 40 bytes long.
 Data: <&#224;W.&#249;g   &#192;N.&#249;g   > E0 57 2E F9 67 02 00 00 C0 4E 2E F9 67 02 00 00 
{263} normal block at 0x00000267F92E56A0, 16 bytes long.
 Data: <&#224;c.&#249;g           > E0 63 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000267F92E5D30, 16 bytes long.
 Data: <&#184;c.&#249;g           > B8 63 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000267F92E0A80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000267F92E58D0, 16 bytes long.
 Data: < c.&#249;g           > 90 63 2E F9 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000267F92E6390, 992 bytes long.
 Data: <&#208;X.&#249;g     .&#249;g   > D0 58 2E F9 67 02 00 00 80 0A 2E F9 67 02 00 00 
{95} normal block at 0x00000267F92E1020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000267F92DD340, 16 bytes long.
 Data: <&#160;&#198;,&#249;g           > A0 C6 2C F9 67 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000267F92CC6A0, 40 bytes long.
 Data: <@&#211;-&#249;g     .&#249;g   > 40 D3 2D F9 67 02 00 00 20 10 2E F9 67 02 00 00 
{72} normal block at 0x00000267F92DD8E0, 16 bytes long.
 Data: < &#234;&#253;&#173;&#247;           > 80 EA FD AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000267F92DDB10, 16 bytes long.
 Data: <@&#233;&#253;&#173;&#247;           > 40 E9 FD AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000267F92DD7F0, 16 bytes long.
 Data: <&#248;W&#250;&#173;&#247;           > F8 57 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000267F92DDE30, 16 bytes long.
 Data: <&#216;W&#250;&#173;&#247;           > D8 57 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000267F92DDD90, 16 bytes long.
 Data: <P &#250;&#173;&#247;           > 50 04 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000267F92DD020, 16 bytes long.
 Data: <0 &#250;&#173;&#247;           > 30 04 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000267F92DD2A0, 16 bytes long.
 Data: <&#224; &#250;&#173;&#247;           > E0 02 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000267F92DD200, 16 bytes long.
 Data: <  &#250;&#173;&#247;           > 10 04 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000267F92DD390, 16 bytes long.
 Data: <p &#250;&#173;&#247;           > 70 04 FA AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000267F92DDD40, 16 bytes long.
 Data: < &#192;&#248;&#173;&#247;           > 18 C0 F8 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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