Task 38609745

Name CDK2_A08_A10_r0_1-QUICO_ATM_OpenFF_CDK2-1-6-RND6687_1
Workunit 31562723
Created 15 Apr 2026, 2:36:55 UTC
Sent 15 Apr 2026, 2:36:59 UTC
Report deadline 20 Apr 2026, 2:36:59 UTC
Received 16 Apr 2026, 4:33:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 5 hours 0 min 17 sec
CPU time 4 hours 51 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 831.84 MB
Peak swap size 13.10 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:32:25 (41052): wrapper (7.9.26016): starting
01:32:25 (41052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
01:32:27 (41052): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:32:27 (41052): 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\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\BOINC\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
06:31:38 (41052): C:/Windows/system32/cmd.exe exited; CPU time 17481.234375
06:31:38 (41052): 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: 226468777 bytes.
Dumping objects ->
{3835252} normal block at 0x00000267F8891170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000267F8890ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000267F8891560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x00000267F88912C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000267F8890920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x00000267F898D330, 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) : {3835164} normal block at 0x00000267F6CFCB00, 8 bytes long.
 Data: <  &#198;&#246;g   > 00 00 C6 F6 67 02 00 00 
{3833959} normal block at 0x00000267F6CFCEC0, 8 bytes long.
 Data: < ^&#206;&#246;g   > 20 5E CE F6 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000267F6CFB110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000267F6CFD810, 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 0x00000267F6CFD050, 16 bytes long.
 Data: < &#212;&#207;&#246;g           > 88 D4 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000267F6CFC740, 16 bytes long.
 Data: <`&#212;&#207;&#246;g           > 60 D4 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000267F6CF7350, 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 0x00000267F6CFCAB0, 16 bytes long.
 Data: <8&#212;&#207;&#246;g           > 38 D4 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000267F6CFC970, 16 bytes long.
 Data: < &#212;&#207;&#246;g           > 10 D4 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000267F6CFD000, 16 bytes long.
 Data: <&#232;&#211;&#207;&#246;g           > E8 D3 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000267F6CFD0A0, 16 bytes long.
 Data: <&#192;&#211;&#207;&#246;g           > C0 D3 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000267F6CF84F0, 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 0x00000267F6CFC6F0, 16 bytes long.
 Data: <xj&#206;&#246;g           > 78 6A CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000267F6CF6E70, 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 0x00000267F6CFC330, 16 bytes long.
 Data: <Pj&#206;&#246;g           > 50 6A CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000267F6CFCDD0, 16 bytes long.
 Data: <(j&#206;&#246;g           > 28 6A CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000267F6CFCBF0, 16 bytes long.
 Data: < j&#206;&#246;g           > 00 6A CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000267F6CFCB50, 16 bytes long.
 Data: <&#216;i&#206;&#246;g           > D8 69 CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000267F6CFC8D0, 16 bytes long.
 Data: <&#176;i&#206;&#246;g           > B0 69 CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000267F6CFC790, 16 bytes long.
 Data: < i&#206;&#246;g           > 88 69 CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000267F6CF6E10, 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 0x00000267F6CFC6A0, 16 bytes long.
 Data: <`i&#206;&#246;g           > 60 69 CE F6 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000267F6CE6960, 320 bytes long.
 Data: <&#160;&#198;&#207;&#246;g    n&#207;&#246;g   > A0 C6 CF F6 67 02 00 00 10 6E CF F6 67 02 00 00 
{275} normal block at 0x00000267F6CFC420, 16 bytes long.
 Data: <&#160;&#211;&#207;&#246;g           > A0 D3 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000267F6CFCF10, 16 bytes long.
 Data: <x&#211;&#207;&#246;g           > 78 D3 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000267F6CF7170, 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 0x00000267F6CFC290, 16 bytes long.
 Data: <P&#211;&#207;&#246;g           > 50 D3 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000267F6CF6930, 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 0x00000267F6CFCA60, 16 bytes long.
 Data: < &#210;&#207;&#246;g           > 98 D2 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000267F6CFC650, 16 bytes long.
 Data: <p&#210;&#207;&#246;g           > 70 D2 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000267F6CFC880, 16 bytes long.
 Data: <H&#210;&#207;&#246;g           > 48 D2 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000267F6CFC2E0, 16 bytes long.
 Data: < &#210;&#207;&#246;g           > 20 D2 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000267F6CFC240, 16 bytes long.
 Data: <&#248;&#209;&#207;&#246;g           > F8 D1 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000267F6CFC1F0, 16 bytes long.
 Data: <&#208;&#209;&#207;&#246;g           > D0 D1 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000267F6CFCFB0, 16 bytes long.
 Data: <&#176;&#134;&#207;&#246;g           > B0 86 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000267F6CF86B0, 40 bytes long.
 Data: <&#176;&#207;&#207;&#246;g   0&#211; &#248;g   > B0 CF CF F6 67 02 00 00 30 D3 98 F8 67 02 00 00 
{261} normal block at 0x00000267F6CFC600, 16 bytes long.
 Data: <&#176;&#209;&#207;&#246;g           > B0 D1 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000267F6CFC830, 16 bytes long.
 Data: < &#209;&#207;&#246;g           > 88 D1 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000267F6CF6DB0, 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 0x00000267F6CFC1A0, 16 bytes long.
 Data: <`&#209;&#207;&#246;g           > 60 D1 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000267F6CFD160, 992 bytes long.
 Data: <&#160;&#193;&#207;&#246;g   &#176;m&#207;&#246;g   > A0 C1 CF F6 67 02 00 00 B0 6D CF F6 67 02 00 00 
{93} normal block at 0x00000267F6CF6AB0, 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 0x00000267F6CEFB70, 16 bytes long.
 Data: <&#192;&#130;&#207;&#246;g           > C0 82 CF F6 67 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000267F6CF82C0, 40 bytes long.
 Data: <p&#251;&#206;&#246;g   &#176;j&#207;&#246;g   > 70 FB CE F6 67 02 00 00 B0 6A CF F6 67 02 00 00 
{70} normal block at 0x00000267F6CEFF30, 16 bytes long.
 Data: < &#234;&#219;&#204;&#247;           > 80 EA DB CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000267F6CEFE40, 16 bytes long.
 Data: <@&#233;&#219;&#204;&#247;           > 40 E9 DB CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000267F6CEFB20, 16 bytes long.
 Data: <&#248;W&#216;&#204;&#247;           > F8 57 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000267F6CF0890, 16 bytes long.
 Data: <&#216;W&#216;&#204;&#247;           > D8 57 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000267F6CF0A20, 16 bytes long.
 Data: <P &#216;&#204;&#247;           > 50 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000267F6CF02A0, 16 bytes long.
 Data: <0 &#216;&#204;&#247;           > 30 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000267F6CF07A0, 16 bytes long.
 Data: <&#224; &#216;&#204;&#247;           > E0 02 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000267F6CF0480, 16 bytes long.
 Data: <  &#216;&#204;&#247;           > 10 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000267F6CF09D0, 16 bytes long.
 Data: <p &#216;&#204;&#247;           > 70 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000267F6CF0340, 16 bytes long.
 Data: < &#192;&#214;&#204;&#247;           > 18 C0 D6 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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