Task 38612169

Name CDK2_A05_A14_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND1146_0
Workunit 31564811
Created 16 Apr 2026, 3:50:47 UTC
Sent 16 Apr 2026, 3:50:49 UTC
Report deadline 21 Apr 2026, 3:50:49 UTC
Received 17 Apr 2026, 8:38:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 9 hours 31 min 6 sec
CPU time 9 hours 31 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.73 MB
Peak swap size 9.89 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:51:49 (2832): wrapper (7.9.26016): starting
01:51:49 (2832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
01:51:57 (2832): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:51:57 (2832): 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\2\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\2\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
10:37:14 (2832): C:/Windows/system32/cmd.exe exited; CPU time 34266.906250
10:37:14 (2832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 308962475 bytes.
Dumping objects ->
{3835306} normal block at 0x000001F70AC81410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001F70AC80A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001F70AC81170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001F70AC812C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001F70AC813A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001F70AD732B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001F709088870, 180 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) : {3835217} normal block at 0x000001F709058DE0, 8 bytes long.
 Data: <   	&#247;   > 00 00 02 09 F7 01 00 00 
{3834572} normal block at 0x000001F709088780, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001F709058840, 8 bytes long.
 Data: <&#128; &#224; &#247;   > 80 1B E0 0A F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F709061F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F70904AD80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001F709063030, 16 bytes long.
 Data: <xB 	&#247;           > 78 42 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F709063B70, 16 bytes long.
 Data: <PB 	&#247;           > 50 42 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F70905E0F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001F709063B20, 16 bytes long.
 Data: <(B 	&#247;           > 28 42 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F709063DF0, 16 bytes long.
 Data: < B 	&#247;           > 00 42 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F709063AD0, 16 bytes long.
 Data: <&#216;A 	&#247;           > D8 41 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F709063A80, 16 bytes long.
 Data: <&#176;A 	&#247;           > B0 41 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F70905CDF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001F709062F90, 16 bytes long.
 Data: <x[ 	&#247;           > 78 5B 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F70905EBD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001F7090631C0, 16 bytes long.
 Data: <P[ 	&#247;           > 50 5B 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F709063440, 16 bytes long.
 Data: <([ 	&#247;           > 28 5B 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F709063A30, 16 bytes long.
 Data: < [ 	&#247;           > 00 5B 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F709063490, 16 bytes long.
 Data: <&#216;Z 	&#247;           > D8 5A 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F709063DA0, 16 bytes long.
 Data: <&#176;Z 	&#247;           > B0 5A 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F709063170, 16 bytes long.
 Data: < Z 	&#247;           > 88 5A 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F70905E450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001F7090639E0, 16 bytes long.
 Data: <`Z 	&#247;           > 60 5A 04 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F709045A60, 320 bytes long.
 Data: <&#224;9 	&#247;   P&#228; 	&#247;   > E0 39 06 09 F7 01 00 00 50 E4 05 09 F7 01 00 00 
{268} normal block at 0x000001F709063990, 16 bytes long.
 Data: <&#144;A 	&#247;           > 90 41 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F709063EE0, 16 bytes long.
 Data: <hA 	&#247;           > 68 41 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F70905EE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001F709063800, 16 bytes long.
 Data: <@A 	&#247;           > 40 41 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F70905E990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001F709063670, 16 bytes long.
 Data: < @ 	&#247;           > 88 40 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F709063620, 16 bytes long.
 Data: <`@ 	&#247;           > 60 40 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F709062FE0, 16 bytes long.
 Data: <8@ 	&#247;           > 38 40 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F7090638A0, 16 bytes long.
 Data: < @ 	&#247;           > 10 40 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7090633F0, 16 bytes long.
 Data: <&#232;? 	&#247;           > E8 3F 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F709063C60, 16 bytes long.
 Data: <&#192;? 	&#247;           > C0 3F 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F709063120, 16 bytes long.
 Data: <&#192;&#210; 	&#247;           > C0 D2 05 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F70905D2C0, 40 bytes long.
 Data: < 1 	&#247;   &#176;2&#215; &#247;   > 20 31 06 09 F7 01 00 00 B0 32 D7 0A F7 01 00 00 
{254} normal block at 0x000001F7090630D0, 16 bytes long.
 Data: <&#160;? 	&#247;           > A0 3F 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F709063710, 16 bytes long.
 Data: <x? 	&#247;           > 78 3F 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F70905E3F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001F709063D00, 16 bytes long.
 Data: <P? 	&#247;           > 50 3F 06 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F709063F50, 992 bytes long.
 Data: < = 	&#247;   &#240;&#227; 	&#247;   > 00 3D 06 09 F7 01 00 00 F0 E3 05 09 F7 01 00 00 
{86} normal block at 0x000001F70905ED50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001F7090589D0, 16 bytes long.
 Data: <P&#210; 	&#247;           > 50 D2 05 09 F7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F70905D250, 40 bytes long.
 Data: <&#208;&#137; 	&#247;   P&#237; 	&#247;   > D0 89 05 09 F7 01 00 00 50 ED 05 09 F7 01 00 00 
{63} normal block at 0x000001F709058D40, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F7090587F0, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F709057FD0, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F709058BB0, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F709058070, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F709058890, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F709058CF0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F709058C50, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F709058660, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F7090582A0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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