Task 38621054

Name CDK2_A13_A04_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND6094_2
Workunit 31561741
Created 19 Apr 2026, 16:03:26 UTC
Sent 19 Apr 2026, 16:03:34 UTC
Report deadline 24 Apr 2026, 16:03:34 UTC
Received 20 Apr 2026, 13:34:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 4 hours 41 min 2 sec
CPU time 4 hours 40 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 822.55 MB
Peak swap size 8.55 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:07:22 (51128): wrapper (7.9.26016): starting
12:07:22 (51128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
12:07:23 (51128): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:07:23 (51128): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:47:46 (51128): C:/Windows/system32/cmd.exe exited; CPU time 16830.250000
16:47:46 (51128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 325052153 bytes.
Dumping objects ->
{3835219} normal block at 0x000001A7452D63B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001A7452D6A40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001A7452D69D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001A7452D6880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001A7452D6730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001A747097490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001A7470B0520, 102 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) : {3835130} normal block at 0x000001A7452CEE60, 8 bytes long.
 Data: <  yE&#167;   > 00 00 79 45 A7 01 00 00 
{3834528} normal block at 0x000001A7470B0680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001A7452CE780, 8 bytes long.
 Data: <&#224;\-E&#167;   > E0 5C 2D 45 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A7452C2650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7452C3100, 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 0x000001A7452D7060, 16 bytes long.
 Data: <8 -E&#167;           > 38 81 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7452D73D0, 16 bytes long.
 Data: <  -E&#167;           > 10 81 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A7452D20D0, 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 0x000001A7452D79C0, 16 bytes long.
 Data: <&#232; -E&#167;           > E8 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7452D7A10, 16 bytes long.
 Data: <&#192; -E&#167;           > C0 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7452D72E0, 16 bytes long.
 Data: <  -E&#167;           > 98 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7452D74C0, 16 bytes long.
 Data: <p -E&#167;           > 70 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7452D6420, 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 0x000001A7452D76F0, 16 bytes long.
 Data: <H -E&#167;           > 48 1D 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7452D2D90, 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 0x000001A7452D7470, 16 bytes long.
 Data: <  -E&#167;           > 20 1D 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A7452D7880, 16 bytes long.
 Data: <&#248; -E&#167;           > F8 1C 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7452D76A0, 16 bytes long.
 Data: <&#208; -E&#167;           > D0 1C 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7452D7010, 16 bytes long.
 Data: <&#168; -E&#167;           > A8 1C 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7452D7830, 16 bytes long.
 Data: <  -E&#167;           > 80 1C 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7452D7100, 16 bytes long.
 Data: <X -E&#167;           > 58 1C 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A7452D2C70, 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 0x000001A7452D6D90, 16 bytes long.
 Data: <0 -E&#167;           > 30 1C 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A7452D1C30, 320 bytes long.
 Data: < m-E&#167;   p,-E&#167;   > 90 6D 2D 45 A7 01 00 00 70 2C 2D 45 A7 01 00 00 
{269} normal block at 0x000001A7452D7600, 16 bytes long.
 Data: <P -E&#167;           > 50 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7452D7BF0, 16 bytes long.
 Data: <( -E&#167;           > 28 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7452D2070, 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 0x000001A7452D6FC0, 16 bytes long.
 Data: <  -E&#167;           > 00 80 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7452D2610, 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 0x000001A7452D7AB0, 16 bytes long.
 Data: <H -E&#167;           > 48 7F 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7452D7330, 16 bytes long.
 Data: <  -E&#167;           > 20 7F 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7452D7380, 16 bytes long.
 Data: <&#248;~-E&#167;           > F8 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7452D7970, 16 bytes long.
 Data: <&#208;~-E&#167;           > D0 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7452D6E80, 16 bytes long.
 Data: <&#168;~-E&#167;           > A8 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7452D71A0, 16 bytes long.
 Data: < ~-E&#167;           > 80 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A7452D7920, 16 bytes long.
 Data: <&#176;j-E&#167;           > B0 6A 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A7452D6AB0, 40 bytes long.
 Data: < y-E&#167;    t	G&#167;   > 20 79 2D 45 A7 01 00 00 90 74 09 47 A7 01 00 00 
{255} normal block at 0x000001A7452D70B0, 16 bytes long.
 Data: <`~-E&#167;           > 60 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A7452D7A60, 16 bytes long.
 Data: <8~-E&#167;           > 38 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A7452D2970, 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 0x000001A7452D7650, 16 bytes long.
 Data: < ~-E&#167;           > 10 7E 2D 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A7452D7E10, 992 bytes long.
 Data: <Pv-E&#167;   p)-E&#167;   > 50 76 2D 45 A7 01 00 00 70 29 2D 45 A7 01 00 00 
{87} normal block at 0x000001A7452D22B0, 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 0x000001A7452CF180, 16 bytes long.
 Data: <&#176;&#224;+E&#167;           > B0 E0 2B 45 A7 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001A7452BE0B0, 40 bytes long.
 Data: < &#241;,E&#167;   &#176;"-E&#167;   > 80 F1 2C 45 A7 01 00 00 B0 22 2D 45 A7 01 00 00 
{64} normal block at 0x000001A7452CF040, 16 bytes long.
 Data: < &#234;&#229;&#254;&#246;           > 80 EA E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7452CEBE0, 16 bytes long.
 Data: <@&#233;&#229;&#254;&#246;           > 40 E9 E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A7452CED20, 16 bytes long.
 Data: <&#248;W&#226;&#254;&#246;           > F8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A7452CEAA0, 16 bytes long.
 Data: <&#216;W&#226;&#254;&#246;           > D8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A7452CE8C0, 16 bytes long.
 Data: <P &#226;&#254;&#246;           > 50 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A7452CE870, 16 bytes long.
 Data: <0 &#226;&#254;&#246;           > 30 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A7452CEB90, 16 bytes long.
 Data: <&#224; &#226;&#254;&#246;           > E0 02 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A7452CE640, 16 bytes long.
 Data: <  &#226;&#254;&#246;           > 10 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A7452CF310, 16 bytes long.
 Data: <p &#226;&#254;&#246;           > 70 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A7452CF2C0, 16 bytes long.
 Data: < &#192;&#224;&#254;&#246;           > 18 C0 E0 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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