Task 38610836

Name CDK2_A10_A02_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0952_2
Workunit 31560790
Created 15 Apr 2026, 13:33:26 UTC
Sent 15 Apr 2026, 13:33:30 UTC
Report deadline 20 Apr 2026, 13:33:30 UTC
Received 16 Apr 2026, 4:03:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 4 hours 48 min 18 sec
CPU time 4 hours 25 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 840.86 MB
Peak swap size 13.21 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:15:43 (35628): wrapper (7.9.26016): starting
01:15:43 (35628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
01:15:44 (35628): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:15:44 (35628): 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:\Boinc\004\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 'c:\Boinc\004\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
06:03:16 (35628): C:/Windows/system32/cmd.exe exited; CPU time 15938.296875
06:03:16 (35628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 558776189 bytes.
Dumping objects ->
{3835554} normal block at 0x0000012A96A50380, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x0000012A98846A70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000012A98846CB0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835521} normal block at 0x0000012A98846D70, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x0000012A98846E90, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x0000012A96A502A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x0000012A96AB9B70, 140 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) : {3835464} normal block at 0x0000012A96A4D630, 8 bytes long.
 Data: <  &#161;&#150;*   > 00 00 A1 96 2A 01 00 00 
{3834689} normal block at 0x0000012A96AB9DE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000012A96A4DD10, 8 bytes long.
 Data: < &#215;&#163;&#150;*   > 80 D7 A3 96 2A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000012A96A40F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012A96A42260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000012A96A55DC0, 16 bytes long.
 Data: < f&#165;&#150;*           > 08 66 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012A96A55960, 16 bytes long.
 Data: <&#224;e&#165;&#150;*           > E0 65 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012A96A50A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000012A96A55910, 16 bytes long.
 Data: <&#184;e&#165;&#150;*           > B8 65 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012A96A55320, 16 bytes long.
 Data: < e&#165;&#150;*           > 90 65 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012A96A55870, 16 bytes long.
 Data: <he&#165;&#150;*           > 68 65 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012A96A55820, 16 bytes long.
 Data: <@e&#165;&#150;*           > 40 65 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012A96A507E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000012A96A56270, 16 bytes long.
 Data: <h&#238;&#163;&#150;*           > 68 EE A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012A96A515D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000012A96A557D0, 16 bytes long.
 Data: <@&#238;&#163;&#150;*           > 40 EE A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012A96A55E10, 16 bytes long.
 Data: < &#238;&#163;&#150;*           > 18 EE A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012A96A56220, 16 bytes long.
 Data: <&#240;&#237;&#163;&#150;*           > F0 ED A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012A96A558C0, 16 bytes long.
 Data: <&#200;&#237;&#163;&#150;*           > C8 ED A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012A96A56180, 16 bytes long.
 Data: <&#160;&#237;&#163;&#150;*           > A0 ED A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012A96A55780, 16 bytes long.
 Data: <x&#237;&#163;&#150;*           > 78 ED A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012A96A50A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000012A96A55730, 16 bytes long.
 Data: <P&#237;&#163;&#150;*           > 50 ED A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012A96A3ED50, 320 bytes long.
 Data: <0W&#165;&#150;*   0 &#165;&#150;*   > 30 57 A5 96 2A 01 00 00 30 0A A5 96 2A 01 00 00 
{276} normal block at 0x0000012A96A56130, 16 bytes long.
 Data: < e&#165;&#150;*           > 20 65 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012A96A55370, 16 bytes long.
 Data: <&#248;d&#165;&#150;*           > F8 64 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012A96A512D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000012A96A55F00, 16 bytes long.
 Data: <&#208;d&#165;&#150;*           > D0 64 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012A96A509D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000012A96A556E0, 16 bytes long.
 Data: < d&#165;&#150;*           > 18 64 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012A96A56040, 16 bytes long.
 Data: <&#240;c&#165;&#150;*           > F0 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012A96A55AA0, 16 bytes long.
 Data: <&#200;c&#165;&#150;*           > C8 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012A96A55E60, 16 bytes long.
 Data: <&#160;c&#165;&#150;*           > A0 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012A96A555F0, 16 bytes long.
 Data: <xc&#165;&#150;*           > 78 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012A96A55B90, 16 bytes long.
 Data: <Pc&#165;&#150;*           > 50 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012A96A55FF0, 16 bytes long.
 Data: <` &#165;&#150;*           > 60 04 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012A96A50460, 40 bytes long.
 Data: <&#240;_&#165;&#150;*   &#160; &#165;&#150;*   > F0 5F A5 96 2A 01 00 00 A0 02 A5 96 2A 01 00 00 
{262} normal block at 0x0000012A96A55A50, 16 bytes long.
 Data: <0c&#165;&#150;*           > 30 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012A96A555A0, 16 bytes long.
 Data: < c&#165;&#150;*           > 08 63 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012A96A51810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000012A96A55640, 16 bytes long.
 Data: <&#224;b&#165;&#150;*           > E0 62 A5 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012A96A562E0, 992 bytes long.
 Data: <@V&#165;&#150;*     &#165;&#150;*   > 40 56 A5 96 2A 01 00 00 10 18 A5 96 2A 01 00 00 
{94} normal block at 0x0000012A96A51750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000012A96A4D5E0, 16 bytes long.
 Data: < &#193;&#163;&#150;*           > 20 C1 A3 96 2A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000012A96A3C120, 40 bytes long.
 Data: <&#224;&#213;&#164;&#150;*   P &#165;&#150;*   > E0 D5 A4 96 2A 01 00 00 50 17 A5 96 2A 01 00 00 
{71} normal block at 0x0000012A96A4D270, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012A96A4D680, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012A96A4DF90, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012A96A4DF40, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012A96A4DD60, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012A96A4D720, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012A96A4DA90, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012A96A4D360, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012A96A4DE50, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012A96A4D540, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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