Task 38621138

Name CDK2_A06_A05_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND8982_2
Workunit 31571797
Created 19 Apr 2026, 22:39:13 UTC
Sent 19 Apr 2026, 22:39:18 UTC
Report deadline 24 Apr 2026, 22:39:18 UTC
Received 20 Apr 2026, 10:55:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 4 hours 14 min 31 sec
CPU time 4 hours 4 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 787.88 MB
Peak swap size 8.61 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
04:07:38 (31784): wrapper (7.9.26016): starting
04:07:38 (31784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
04:07:41 (31784): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:07:41 (31784): 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 'D:\Boinc_data\slots\1\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 'D:\Boinc_data\slots\1\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
08:20:31 (31784): C:/Windows/system32/cmd.exe exited; CPU time 14660.203125
08:20:31 (31784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 320722997 bytes.
Dumping objects ->
{3835307} normal block at 0x000001E8C38A7670, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000001E8C5635BD0, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000001E8C56350F0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000001E8C5635210, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000001E8C5634850, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000001E8C38A7910, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000001E8C55FF260, 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) : {3835218} normal block at 0x000001E8C3877D90, 8 bytes long.
 Data: <  -&#197;&#232;   > 00 00 2D C5 E8 01 00 00 
{3834570} normal block at 0x000001E8C55FECE0, 102 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 0x000001E8C3877C50, 8 bytes long.
 Data: <  c&#197;&#232;   > 00 A1 63 C5 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E8C3882E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E8C386B550, 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 0x000001E8C3884C60, 16 bytes long.
 Data: <&#232;R &#195;&#232;           > E8 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E8C38843A0, 16 bytes long.
 Data: <&#192;R &#195;&#232;           > C0 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E8C387D410, 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 0x000001E8C3884C10, 16 bytes long.
 Data: < R &#195;&#232;           > 98 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8C3884300, 16 bytes long.
 Data: <pR &#195;&#232;           > 70 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E8C3884B20, 16 bytes long.
 Data: <HR &#195;&#232;           > 48 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8C3884440, 16 bytes long.
 Data: < R &#195;&#232;           > 20 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E8C387EDF0, 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 0x000001E8C3884620, 16 bytes long.
 Data: <&#232;< &#195;&#232;           > E8 3C 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E8C387D050, 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 0x000001E8C38849E0, 16 bytes long.
 Data: <&#192;< &#195;&#232;           > C0 3C 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E8C38842B0, 16 bytes long.
 Data: < < &#195;&#232;           > 98 3C 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8C38840D0, 16 bytes long.
 Data: <p< &#195;&#232;           > 70 3C 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8C3884850, 16 bytes long.
 Data: <H< &#195;&#232;           > 48 3C 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E8C3884210, 16 bytes long.
 Data: < < &#195;&#232;           > 20 3C 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8C3883FE0, 16 bytes long.
 Data: <&#248;; &#195;&#232;           > F8 3B 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8C387CFF0, 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 0x000001E8C38846C0, 16 bytes long.
 Data: <&#208;; &#195;&#232;           > D0 3B 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8C3883BD0, 320 bytes long.
 Data: <&#192;F &#195;&#232;   &#240;&#207;&#135;&#195;&#232;   > C0 46 88 C3 E8 01 00 00 F0 CF 87 C3 E8 01 00 00 
{274} normal block at 0x000001E8C3883F40, 16 bytes long.
 Data: < R &#195;&#232;           > 00 52 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8C3884DA0, 16 bytes long.
 Data: <&#216;Q &#195;&#232;           > D8 51 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E8C387D350, 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 0x000001E8C3884670, 16 bytes long.
 Data: <&#176;Q &#195;&#232;           > B0 51 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E8C387D470, 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 0x000001E8C3884120, 16 bytes long.
 Data: <&#248;P &#195;&#232;           > F8 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8C3884530, 16 bytes long.
 Data: <&#208;P &#195;&#232;           > D0 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8C3883E50, 16 bytes long.
 Data: <&#168;P &#195;&#232;           > A8 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8C3884AD0, 16 bytes long.
 Data: < P &#195;&#232;           > 80 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E8C3884080, 16 bytes long.
 Data: <XP &#195;&#232;           > 58 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8C3884800, 16 bytes long.
 Data: <0P &#195;&#232;           > 30 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E8C3884A80, 16 bytes long.
 Data: < &#237;&#135;&#195;&#232;           > 80 ED 87 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8C387ED80, 40 bytes long.
 Data: < J &#195;&#232;    y&#138;&#195;&#232;   > 80 4A 88 C3 E8 01 00 00 10 79 8A C3 E8 01 00 00 
{260} normal block at 0x000001E8C38848F0, 16 bytes long.
 Data: < P &#195;&#232;           > 10 50 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E8C3884A30, 16 bytes long.
 Data: <&#232;O &#195;&#232;           > E8 4F 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E8C387D770, 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 0x000001E8C3884990, 16 bytes long.
 Data: <&#192;O &#195;&#232;           > C0 4F 88 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E8C3884FC0, 992 bytes long.
 Data: < I &#195;&#232;   p&#215;&#135;&#195;&#232;   > 90 49 88 C3 E8 01 00 00 70 D7 87 C3 E8 01 00 00 
{92} normal block at 0x000001E8C387D890, 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 0x000001E8C3877CF0, 16 bytes long.
 Data: <&#160;&#236;&#135;&#195;&#232;           > A0 EC 87 C3 E8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E8C387ECA0, 40 bytes long.
 Data: <&#240;|&#135;&#195;&#232;    &#216;&#135;&#195;&#232;   > F0 7C 87 C3 E8 01 00 00 90 D8 87 C3 E8 01 00 00 
{69} normal block at 0x000001E8C3878470, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E8C3877C00, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E8C3878830, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8C3878A60, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8C3878560, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E8C38787E0, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8C3877FC0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E8C3878380, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E8C3878880, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E8C3877E30, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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