Task 38609308

Name CDK2_A06_A11_r0_1-QUICO_ATM_OpenFF_CDK2-1-6-RND7164_2
Workunit 31562332
Created 14 Apr 2026, 22:42:23 UTC
Sent 14 Apr 2026, 22:42:26 UTC
Report deadline 19 Apr 2026, 22:42:26 UTC
Received 15 Apr 2026, 6:35:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 6 hours 40 min 10 sec
CPU time 6 hours 23 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 804.27 MB
Peak swap size 7.00 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:55:53 (12624): wrapper (7.9.26016): starting
01:55:53 (12624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
01:55:54 (12624): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:55:54 (12624): 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
08:35:15 (12624): C:/Windows/system32/cmd.exe exited; CPU time 22996.546875
08:35:15 (12624): 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: 291801321 bytes.
Dumping objects ->
{3835276} normal block at 0x0000012386050A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000012386050CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000123860514F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x00000123860512C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000012386050C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x00000123860FB650, 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) : {3835188} normal block at 0x00000123845E6A00, 8 bytes long.
 Data: <  &#231;&#133;#   > 00 00 E7 85 23 01 00 00 
{3833947} normal block at 0x00000123845E7400, 8 bytes long.
 Data: < e &#134;#   > 90 65 19 86 23 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000123845F11C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000123845DAF90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000123845F2930, 16 bytes long.
 Data: <&#248;7_&#132;#           > F8 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000123845F25C0, 16 bytes long.
 Data: <&#208;7_&#132;#           > D0 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000123845ED530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000123845F2570, 16 bytes long.
 Data: <&#168;7_&#132;#           > A8 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000123845F2C00, 16 bytes long.
 Data: < 7_&#132;#           > 80 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000123845F2D90, 16 bytes long.
 Data: <X7_&#132;#           > 58 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000123845F2520, 16 bytes long.
 Data: <07_&#132;#           > 30 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000123845EB710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000123845F3060, 16 bytes long.
 Data: < &#198;^&#132;#           > 08 C6 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000123845ECE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000123845F24D0, 16 bytes long.
 Data: <&#224;&#197;^&#132;#           > E0 C5 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000123845F22F0, 16 bytes long.
 Data: <&#184;&#197;^&#132;#           > B8 C5 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000123845F2430, 16 bytes long.
 Data: < &#197;^&#132;#           > 90 C5 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000123845F27A0, 16 bytes long.
 Data: <h&#197;^&#132;#           > 68 C5 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000123845F3010, 16 bytes long.
 Data: <@&#197;^&#132;#           > 40 C5 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000123845F2D40, 16 bytes long.
 Data: < &#197;^&#132;#           > 18 C5 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000123845ECCF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000123845F28E0, 16 bytes long.
 Data: <&#240;&#196;^&#132;#           > F0 C4 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000123845EC4F0, 320 bytes long.
 Data: <&#224;(_&#132;#   &#240;&#204;^&#132;#   > E0 28 5F 84 23 01 00 00 F0 CC 5E 84 23 01 00 00 
{269} normal block at 0x00000123845F2890, 16 bytes long.
 Data: < 7_&#132;#           > 10 37 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000123845F2FC0, 16 bytes long.
 Data: <&#232;6_&#132;#           > E8 36 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000123845ECF90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000123845F2660, 16 bytes long.
 Data: <&#192;6_&#132;#           > C0 36 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000123845ECDB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000123845F2B60, 16 bytes long.
 Data: < 6_&#132;#           > 08 36 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000123845F2B10, 16 bytes long.
 Data: <&#224;5_&#132;#           > E0 35 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000123845F2E80, 16 bytes long.
 Data: <&#184;5_&#132;#           > B8 35 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000123845F22A0, 16 bytes long.
 Data: < 5_&#132;#           > 90 35 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000123845F2610, 16 bytes long.
 Data: <h5_&#132;#           > 68 35 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000123845F2CF0, 16 bytes long.
 Data: <@5_&#132;#           > 40 35 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000123845F2250, 16 bytes long.
 Data: <@&#178;^&#132;#           > 40 B2 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000123845EB240, 40 bytes long.
 Data: <P"_&#132;#   P&#182; &#134;#   > 50 22 5F 84 23 01 00 00 50 B6 0F 86 23 01 00 00 
{255} normal block at 0x00000123845F2CA0, 16 bytes long.
 Data: < 5_&#132;#           > 20 35 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000123845F2A70, 16 bytes long.
 Data: <&#248;4_&#132;#           > F8 34 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000123845ECD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000123845F23E0, 16 bytes long.
 Data: <&#208;4_&#132;#           > D0 34 5F 84 23 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000123845F34D0, 992 bytes long.
 Data: <&#224;#_&#132;#   P&#205;^&#132;#   > E0 23 5F 84 23 01 00 00 50 CD 5E 84 23 01 00 00 
{87} normal block at 0x00000123845ED5F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000123845E6F00, 16 bytes long.
 Data: <0&#182;^&#132;#           > 30 B6 5E 84 23 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000123845EB630, 40 bytes long.
 Data: < o^&#132;#   &#240;&#213;^&#132;#   > 00 6F 5E 84 23 01 00 00 F0 D5 5E 84 23 01 00 00 
{64} normal block at 0x00000123845E6C30, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000123845E7360, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000123845E69B0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000123845E6870, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000123845E7310, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000123845E66E0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000123845E64B0, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000123845E7180, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000123845E6690, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000123845E70E0, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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