Task 38623601

Name CDK2_A09_A10_r0_1-QUICO_ATM_OpenFF_CDK2-5-6-RND9876_1
Workunit 31565737
Created 21 Apr 2026, 17:17:19 UTC
Sent 21 Apr 2026, 17:17:20 UTC
Report deadline 26 Apr 2026, 17:17:20 UTC
Received 22 Apr 2026, 8:21:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 59 min 27 sec
CPU time 4 hours 59 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.12 MB
Peak swap size 10.12 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
05:25:29 (21440): wrapper (7.9.26016): starting
05:25:29 (21440): 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
05:25:31 (21440): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:25:31 (21440): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
10:20:06 (21440): C:/Windows/system32/cmd.exe exited; CPU time 17967.640625
10:20:06 (21440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 303460971 bytes.
Dumping objects ->
{3835650} normal block at 0x000002B337375260, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000002B3373751F0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000002B335575550, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000002B3355754E0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000002B335575470, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000002B3372E7D70, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000002B3372F8DD0, 195 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) : {3835561} normal block at 0x000002B33556B680, 8 bytes long.
 Data: <  &#173;5&#179;   > 00 00 AD 35 B3 02 00 00 
{3834735} normal block at 0x000002B3372F8BD0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002B33556B270, 8 bytes long.
 Data: < &#220;U5&#179;   > 10 DC 55 35 B3 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B3355622D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B33555F970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B335576540, 16 bytes long.
 Data: <(nW5&#179;           > 28 6E 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B3355765E0, 16 bytes long.
 Data: < nW5&#179;           > 00 6E 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B33556F930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B335576450, 16 bytes long.
 Data: <&#216;mW5&#179;           > D8 6D 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B3355764F0, 16 bytes long.
 Data: <&#176;mW5&#179;           > B0 6D 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B335576310, 16 bytes long.
 Data: < mW5&#179;           > 88 6D 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B335575B40, 16 bytes long.
 Data: <`mW5&#179;           > 60 6D 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B3355750F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B335576900, 16 bytes long.
 Data: <  V5&#179;           > 18 12 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B33556FD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B335575D70, 16 bytes long.
 Data: <&#240; V5&#179;           > F0 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B335576220, 16 bytes long.
 Data: <&#200; V5&#179;           > C8 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B335576860, 16 bytes long.
 Data: <&#160; V5&#179;           > A0 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B3355761D0, 16 bytes long.
 Data: <x V5&#179;           > 78 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B3355762C0, 16 bytes long.
 Data: <P V5&#179;           > 50 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B3355769A0, 16 bytes long.
 Data: <( V5&#179;           > 28 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B3355700B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B335575C30, 16 bytes long.
 Data: <  V5&#179;           > 00 11 56 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B335561100, 320 bytes long.
 Data: <0\W5&#179;   &#176; W5&#179;   > 30 5C 57 35 B3 02 00 00 B0 00 57 35 B3 02 00 00 
{274} normal block at 0x000002B335576040, 16 bytes long.
 Data: <@mW5&#179;           > 40 6D 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B335576180, 16 bytes long.
 Data: < mW5&#179;           > 18 6D 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B33556F9F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B335575DC0, 16 bytes long.
 Data: <&#240;lW5&#179;           > F0 6C 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B335570410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B335576090, 16 bytes long.
 Data: <8lW5&#179;           > 38 6C 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B335575D20, 16 bytes long.
 Data: < lW5&#179;           > 10 6C 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B335576130, 16 bytes long.
 Data: <&#232;kW5&#179;           > E8 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B3355760E0, 16 bytes long.
 Data: <&#192;kW5&#179;           > C0 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B335575FA0, 16 bytes long.
 Data: < kW5&#179;           > 98 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B335575E60, 16 bytes long.
 Data: <pkW5&#179;           > 70 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B335576400, 16 bytes long.
 Data: <&#160;OW5&#179;           > A0 4F 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B335574FA0, 40 bytes long.
 Data: < dW5&#179;   p}.7&#179;   > 00 64 57 35 B3 02 00 00 70 7D 2E 37 B3 02 00 00 
{260} normal block at 0x000002B335575F50, 16 bytes long.
 Data: <PkW5&#179;           > 50 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B335576360, 16 bytes long.
 Data: <(kW5&#179;           > 28 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B3355701D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B335575CD0, 16 bytes long.
 Data: < kW5&#179;           > 00 6B 57 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B335576B00, 992 bytes long.
 Data: <&#208;\W5&#179;   &#208; W5&#179;   > D0 5C 57 35 B3 02 00 00 D0 01 57 35 B3 02 00 00 
{92} normal block at 0x000002B335570590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B33556AAA0, 16 bytes long.
 Data: <p&#215;U5&#179;           > 70 D7 55 35 B3 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B33555D770, 40 bytes long.
 Data: <&#160;&#170;V5&#179;     W5&#179;   > A0 AA 56 35 B3 02 00 00 90 05 57 35 B3 02 00 00 
{69} normal block at 0x000002B33556AB90, 16 bytes long.
 Data: < &#234;'&&#247;           > 80 EA 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B33556B450, 16 bytes long.
 Data: <@&#233;'&&#247;           > 40 E9 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B33556B720, 16 bytes long.
 Data: <&#248;W$&&#247;           > F8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B33556B220, 16 bytes long.
 Data: <&#216;W$&&#247;           > D8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B33556B0E0, 16 bytes long.
 Data: <P $&&#247;           > 50 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B33556B630, 16 bytes long.
 Data: <0 $&&#247;           > 30 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B33556AA50, 16 bytes long.
 Data: <&#224; $&&#247;           > E0 02 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B33556B590, 16 bytes long.
 Data: <  $&&#247;           > 10 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B33556B130, 16 bytes long.
 Data: <p $&&#247;           > 70 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B33556B090, 16 bytes long.
 Data: < &#192;"&&#247;           > 18 C0 22 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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