Task 38608582

Name CDK2_A08_A13_r0_3-QUICO_ATM_OpenFF_CDK2-0-6-RND1519_1
Workunit 31559927
Created 14 Apr 2026, 17:02:11 UTC
Sent 14 Apr 2026, 17:03:04 UTC
Report deadline 19 Apr 2026, 17:03:04 UTC
Received 15 Apr 2026, 2:56:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 5 hours 34 min 50 sec
CPU time 5 hours 34 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 820.45 MB
Peak swap size 11.48 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:14:48 (17508): wrapper (7.9.26016): starting
15:14:48 (17508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
15:14:51 (17508): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:14:51 (17508): 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\25\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\25\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
20:56:16 (17508): C:/Windows/system32/cmd.exe exited; CPU time 20090.796875
20:56:16 (17508): 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: 500795911 bytes.
Dumping objects ->
{3835290} normal block at 0x00000229B8C076A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x00000229B8C08120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000229B8C07E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x00000229B63E68E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000229B63E66B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x00000229B8AB14D0, 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) : {3835202} normal block at 0x00000229B63D9D10, 8 bytes long.
 Data: <  5&#182;)   > 00 00 35 B6 29 02 00 00 
{3833995} normal block at 0x00000229B63DA530, 8 bytes long.
 Data: <p&#137;&#195;&#184;)   > 70 89 C3 B8 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x00000229B63D19A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x00000229B63DBAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x00000229B63E9390, 16 bytes long.
 Data: <H&#164;>&#182;)           > 48 A4 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x00000229B63E92F0, 16 bytes long.
 Data: < &#164;>&#182;)           > 20 A4 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000229B63E3770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x00000229B63E9250, 16 bytes long.
 Data: <&#248;&#163;>&#182;)           > F8 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000229B63E92A0, 16 bytes long.
 Data: <&#208;&#163;>&#182;)           > D0 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000229B63E9430, 16 bytes long.
 Data: <&#168;&#163;>&#182;)           > A8 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000229B63E9D90, 16 bytes long.
 Data: < &#163;>&#182;)           > 80 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000229B63E6950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x00000229B63E9890, 16 bytes long.
 Data: <8/=&#182;)           > 38 2F 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000229B63E3170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x00000229B63E91B0, 16 bytes long.
 Data: < /=&#182;)           > 10 2F 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000229B63E9110, 16 bytes long.
 Data: <&#232;.=&#182;)           > E8 2E 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000229B63E9070, 16 bytes long.
 Data: <&#192;.=&#182;)           > C0 2E 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000229B63E9840, 16 bytes long.
 Data: < .=&#182;)           > 98 2E 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000229B63E9E30, 16 bytes long.
 Data: <p.=&#182;)           > 70 2E 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000229B63E9D40, 16 bytes long.
 Data: <H.=&#182;)           > 48 2E 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000229B63E36B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x00000229B63E9660, 16 bytes long.
 Data: < .=&#182;)           > 20 2E 3D B6 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000229B63D2E20, 320 bytes long.
 Data: <`&#150;>&#182;)   &#176;6>&#182;)   > 60 96 3E B6 29 02 00 00 B0 36 3E B6 29 02 00 00 
{293} normal block at 0x00000229B63E9570, 16 bytes long.
 Data: <`&#163;>&#182;)           > 60 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229B63E97A0, 16 bytes long.
 Data: <8&#163;>&#182;)           > 38 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000229B63E33B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x00000229B63E9520, 16 bytes long.
 Data: < &#163;>&#182;)           > 10 A3 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229B63E3B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x00000229B63E9930, 16 bytes long.
 Data: <X&#162;>&#182;)           > 58 A2 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229B63E9BB0, 16 bytes long.
 Data: <0&#162;>&#182;)           > 30 A2 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229B63E97F0, 16 bytes long.
 Data: < &#162;>&#182;)           > 08 A2 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229B63E9340, 16 bytes long.
 Data: <&#224;&#161;>&#182;)           > E0 A1 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229B63E9750, 16 bytes long.
 Data: <&#184;&#161;>&#182;)           > B8 A1 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229B63E9700, 16 bytes long.
 Data: < &#161;>&#182;)           > 90 A1 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229B63E9020, 16 bytes long.
 Data: <&#160;j>&#182;)           > A0 6A 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229B63E6AA0, 40 bytes long.
 Data: <  >&#182;)   &#208; &#171;&#184;)   > 20 90 3E B6 29 02 00 00 D0 14 AB B8 29 02 00 00 
{279} normal block at 0x00000229B63E8F80, 16 bytes long.
 Data: <p&#161;>&#182;)           > 70 A1 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229B63E8F30, 16 bytes long.
 Data: <H&#161;>&#182;)           > 48 A1 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229B63E3A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x00000229B63E9CF0, 16 bytes long.
 Data: < &#161;>&#182;)           > 20 A1 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229B63EA120, 992 bytes long.
 Data: <&#240;&#156;>&#182;)    :>&#182;)   > F0 9C 3E B6 29 02 00 00 10 3A 3E B6 29 02 00 00 
{111} normal block at 0x00000229B63E3DD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x00000229B63D9AE0, 16 bytes long.
 Data: <@f>&#182;)           > 40 66 3E B6 29 02 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x00000229B63E6640, 40 bytes long.
 Data: <&#224;&#154;=&#182;)   &#208;=>&#182;)   > E0 9A 3D B6 29 02 00 00 D0 3D 3E B6 29 02 00 00 
{88} normal block at 0x00000229B63D9A90, 16 bytes long.
 Data: < &#234;UU&#247;           > 80 EA 55 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000229B63D9A40, 16 bytes long.
 Data: <@&#233;UU&#247;           > 40 E9 55 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000229B63D9D60, 16 bytes long.
 Data: <&#248;WRU&#247;           > F8 57 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000229B63DA0D0, 16 bytes long.
 Data: <&#216;WRU&#247;           > D8 57 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000229B63DA620, 16 bytes long.
 Data: <P RU&#247;           > 50 04 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000229B63D9CC0, 16 bytes long.
 Data: <0 RU&#247;           > 30 04 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000229B63DA030, 16 bytes long.
 Data: <&#224; RU&#247;           > E0 02 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000229B63DA1C0, 16 bytes long.
 Data: <  RU&#247;           > 10 04 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000229B63DA210, 16 bytes long.
 Data: <p RU&#247;           > 70 04 52 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000229B63DA170, 16 bytes long.
 Data: < &#192;PU&#247;           > 18 C0 50 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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