Task 38610406

Name CDK2_A10_A02_r0_1-QUICO_ATM_OpenFF_CDK2-3-6-RND9171_0
Workunit 31563314
Created 15 Apr 2026, 9:39:51 UTC
Sent 15 Apr 2026, 9:39:55 UTC
Report deadline 20 Apr 2026, 9:39:55 UTC
Received 16 Apr 2026, 12:55:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652044
Run time 4 hours 34 min 31 sec
CPU time 4 hours 0 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.04 MB
Peak swap size 13.13 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
01:21:10 (8156): wrapper (7.9.26016): starting
01:21:10 (8156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
01:21:11 (8156): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:21:11 (8156): 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\BOINC2\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\BOINC2\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
05:54:56 (8156): C:/Windows/system32/cmd.exe exited; CPU time 14432.000000
05:54:56 (8156): 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: 226261243 bytes.
Dumping objects ->
{3835282} normal block at 0x00000220F10D2C70, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x00000220F10D28F0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000220F10D26C0, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x00000220F10D1EE0, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000220F10D1F50, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835207} normal block at 0x00000220F117AE00, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x00000220EF56B010, 8 bytes long.
 Data: <  S&#239;    > 00 00 53 EF 20 02 00 00 
{3833953} normal block at 0x00000220EF56A890, 8 bytes long.
 Data: <&#224;&#190;U&#239;    > E0 BE 55 EF 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000220EF55F570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220EF55BB70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000220EF572980, 16 bytes long.
 Data: <h6W&#239;            > 68 36 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220EF572070, 16 bytes long.
 Data: <@6W&#239;            > 40 36 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220EF56E8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000220EF572840, 16 bytes long.
 Data: < 6W&#239;            > 18 36 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220EF572020, 16 bytes long.
 Data: <&#240;5W&#239;            > F0 35 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220EF572570, 16 bytes long.
 Data: <&#200;5W&#239;            > C8 35 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220EF5724D0, 16 bytes long.
 Data: <&#160;5W&#239;            > A0 35 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220EF56CA30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000220EF572B60, 16 bytes long.
 Data: < &#174;U&#239;            > 88 AE 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220EF56DDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000220EF5725C0, 16 bytes long.
 Data: <`&#174;U&#239;            > 60 AE 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220EF572390, 16 bytes long.
 Data: <8&#174;U&#239;            > 38 AE 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220EF572520, 16 bytes long.
 Data: < &#174;U&#239;            > 10 AE 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220EF5720C0, 16 bytes long.
 Data: <&#232;&#173;U&#239;            > E8 AD 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000220EF572480, 16 bytes long.
 Data: <&#192;&#173;U&#239;            > C0 AD 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220EF5722F0, 16 bytes long.
 Data: < &#173;U&#239;            > 98 AD 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000220EF56DD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000220EF572ED0, 16 bytes long.
 Data: <p&#173;U&#239;            > 70 AD 55 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220EF55AD70, 320 bytes long.
 Data: <&#208;.W&#239;    0&#221;V&#239;    > D0 2E 57 EF 20 02 00 00 30 DD 56 EF 20 02 00 00 
{272} normal block at 0x00000220EF5723E0, 16 bytes long.
 Data: < 5W&#239;            > 80 35 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220EF572C50, 16 bytes long.
 Data: <X5W&#239;            > 58 35 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220EF56E4B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000220EF572340, 16 bytes long.
 Data: <05W&#239;            > 30 35 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220EF56E270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000220EF572430, 16 bytes long.
 Data: <x4W&#239;            > 78 34 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220EF572D40, 16 bytes long.
 Data: <P4W&#239;            > 50 34 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220EF5726B0, 16 bytes long.
 Data: <(4W&#239;            > 28 34 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220EF5729D0, 16 bytes long.
 Data: < 4W&#239;            > 00 34 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220EF572160, 16 bytes long.
 Data: <&#216;3W&#239;            > D8 33 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220EF572110, 16 bytes long.
 Data: <&#176;3W&#239;            > B0 33 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220EF572930, 16 bytes long.
 Data: <&#208;&#197;V&#239;            > D0 C5 56 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220EF56C5D0, 40 bytes long.
 Data: <0)W&#239;     &#174; &#241;    > 30 29 57 EF 20 02 00 00 00 AE 17 F1 20 02 00 00 
{258} normal block at 0x00000220EF5722A0, 16 bytes long.
 Data: < 3W&#239;            > 90 33 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000220EF572250, 16 bytes long.
 Data: <h3W&#239;            > 68 33 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000220EF56DF10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000220EF572E30, 16 bytes long.
 Data: <@3W&#239;            > 40 33 57 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000220EF573340, 992 bytes long.
 Data: <0.W&#239;     &#223;V&#239;    > 30 2E 57 EF 20 02 00 00 10 DF 56 EF 20 02 00 00 
{90} normal block at 0x00000220EF56DBB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000220EF56A840, 16 bytes long.
 Data: <&#192;&#201;V&#239;            > C0 C9 56 EF 20 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000220EF56C9C0, 40 bytes long.
 Data: <@&#168;V&#239;    &#176;&#219;V&#239;    > 40 A8 56 EF 20 02 00 00 B0 DB 56 EF 20 02 00 00 
{67} normal block at 0x00000220EF56A340, 16 bytes long.
 Data: < &#234;&#201;&#189;&#246;           > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220EF56A2A0, 16 bytes long.
 Data: <@&#233;&#201;&#189;&#246;           > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220EF56A2F0, 16 bytes long.
 Data: <&#248;W&#198;&#189;&#246;           > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000220EF56AB10, 16 bytes long.
 Data: <&#216;W&#198;&#189;&#246;           > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220EF56AF20, 16 bytes long.
 Data: <P &#198;&#189;&#246;           > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000220EF56AED0, 16 bytes long.
 Data: <0 &#198;&#189;&#246;           > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220EF56B150, 16 bytes long.
 Data: <&#224; &#198;&#189;&#246;           > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000220EF56AD40, 16 bytes long.
 Data: <  &#198;&#189;&#246;           > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000220EF56A480, 16 bytes long.
 Data: <p &#198;&#189;&#246;           > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000220EF56AD90, 16 bytes long.
 Data: < &#192;&#196;&#189;&#246;           > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra