Task 38611967

Name CDK2_A16_A10_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND8838_0
Workunit 31564626
Created 16 Apr 2026, 1:27:49 UTC
Sent 16 Apr 2026, 1:27:53 UTC
Report deadline 21 Apr 2026, 1:27:53 UTC
Received 16 Apr 2026, 21:56:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 5 hours 13 min 21 sec
CPU time 5 hours 13 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 823.68 MB
Peak swap size 13.16 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:16:53 (38376): wrapper (7.9.26016): starting
18:16:53 (38376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
18:16:55 (38376): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:16:55 (38376): 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\005\slots\4\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\005\slots\4\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
23:53:15 (38376): C:/Windows/system32/cmd.exe exited; CPU time 18801.484375
23:53:15 (38376): 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: 686144549 bytes.
Dumping objects ->
{3835557} normal block at 0x000002A8A1CF4A00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000002A8A3A815E0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000002A8A3A81940, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000002A8A3A817C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000002A8A3A81580, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000002A8A1CF4990, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000002A8A1D59A90, 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) : {3835468} normal block at 0x000002A8A1CED920, 8 bytes long.
 Data: <  &#201;&#161;&#168;   > 00 00 C9 A1 A8 02 00 00 
{3834691} normal block at 0x000002A8A1D59F70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002A8A1CEDB00, 8 bytes long.
 Data: < &#215;&#205;&#161;&#168;   > 10 D7 CD A1 A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A8A1CE0FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A8A1CE2200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002A8A1CF56C0, 16 bytes long.
 Data: <&#232;e&#207;&#161;&#168;           > E8 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A8A1CF5F30, 16 bytes long.
 Data: <&#192;e&#207;&#161;&#168;           > C0 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A8A1CF0BF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002A8A1CF5580, 16 bytes long.
 Data: < e&#207;&#161;&#168;           > 98 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A8A1CF58F0, 16 bytes long.
 Data: <pe&#207;&#161;&#168;           > 70 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A8A1CF5530, 16 bytes long.
 Data: <He&#207;&#161;&#168;           > 48 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A8A1CF5FD0, 16 bytes long.
 Data: < e&#207;&#161;&#168;           > 20 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A8A1CF4DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002A8A1CF58A0, 16 bytes long.
 Data: <(&#238;&#205;&#161;&#168;           > 28 EE CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A8A1CF16D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002A8A1CF5440, 16 bytes long.
 Data: < &#238;&#205;&#161;&#168;           > 00 EE CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A8A1CF54E0, 16 bytes long.
 Data: <&#216;&#237;&#205;&#161;&#168;           > D8 ED CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A8A1CF53F0, 16 bytes long.
 Data: <&#176;&#237;&#205;&#161;&#168;           > B0 ED CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A8A1CF53A0, 16 bytes long.
 Data: < &#237;&#205;&#161;&#168;           > 88 ED CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A8A1CF5350, 16 bytes long.
 Data: <`&#237;&#205;&#161;&#168;           > 60 ED CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A8A1CF5300, 16 bytes long.
 Data: <8&#237;&#205;&#161;&#168;           > 38 ED CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A8A1CF0B30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002A8A1CF5490, 16 bytes long.
 Data: < &#237;&#205;&#161;&#168;           > 10 ED CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A8A1CDED10, 320 bytes long.
 Data: < T&#207;&#161;&#168;   0 &#207;&#161;&#168;   > 90 54 CF A1 A8 02 00 00 30 0B CF A1 A8 02 00 00 
{277} normal block at 0x000002A8A1CF61B0, 16 bytes long.
 Data: < e&#207;&#161;&#168;           > 00 65 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A8A1CF6070, 16 bytes long.
 Data: <&#216;d&#207;&#161;&#168;           > D8 64 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A8A1CF1010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002A8A1CF5B70, 16 bytes long.
 Data: <&#176;d&#207;&#161;&#168;           > B0 64 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A8A1CF1550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002A8A1CF5710, 16 bytes long.
 Data: <&#248;c&#207;&#161;&#168;           > F8 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A8A1CF6160, 16 bytes long.
 Data: <&#208;c&#207;&#161;&#168;           > D0 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A8A1CF5AD0, 16 bytes long.
 Data: <&#168;c&#207;&#161;&#168;           > A8 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A8A1CF5E40, 16 bytes long.
 Data: < c&#207;&#161;&#168;           > 80 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A8A1CF5850, 16 bytes long.
 Data: <Xc&#207;&#161;&#168;           > 58 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A8A1CF6250, 16 bytes long.
 Data: <0c&#207;&#161;&#168;           > 30 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A8A1CF5A80, 16 bytes long.
 Data: < M&#207;&#161;&#168;           > 80 4D CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A8A1CF4D80, 40 bytes long.
 Data: < Z&#207;&#161;&#168;    I&#207;&#161;&#168;   > 80 5A CF A1 A8 02 00 00 90 49 CF A1 A8 02 00 00 
{263} normal block at 0x000002A8A1CF5670, 16 bytes long.
 Data: < c&#207;&#161;&#168;           > 10 63 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A8A1CF5E90, 16 bytes long.
 Data: <&#232;b&#207;&#161;&#168;           > E8 62 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A8A1CF1370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002A8A1CF5620, 16 bytes long.
 Data: <&#192;b&#207;&#161;&#168;           > C0 62 CF A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A8A1CF62C0, 992 bytes long.
 Data: < V&#207;&#161;&#168;   p &#207;&#161;&#168;   > 20 56 CF A1 A8 02 00 00 70 13 CF A1 A8 02 00 00 
{95} normal block at 0x000002A8A1CF1190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002A8A1CED8D0, 16 bytes long.
 Data: <p&#210;&#205;&#161;&#168;           > 70 D2 CD A1 A8 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A8A1CDD270, 40 bytes long.
 Data: <&#208;&#216;&#206;&#161;&#168;     &#207;&#161;&#168;   > D0 D8 CE A1 A8 02 00 00 90 11 CF A1 A8 02 00 00 
{72} normal block at 0x000002A8A1CED290, 16 bytes long.
 Data: < &#234;&#156;G&#247;           > 80 EA 9C 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A8A1CED880, 16 bytes long.
 Data: <@&#233;&#156;G&#247;           > 40 E9 9C 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A8A1CEDD80, 16 bytes long.
 Data: <&#248;W G&#247;           > F8 57 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A8A1CEDAB0, 16 bytes long.
 Data: <&#216;W G&#247;           > D8 57 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A8A1CEDD30, 16 bytes long.
 Data: <P  G&#247;           > 50 04 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A8A1CED790, 16 bytes long.
 Data: <0  G&#247;           > 30 04 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A8A1CEDCE0, 16 bytes long.
 Data: <&#224;  G&#247;           > E0 02 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A8A1CED1F0, 16 bytes long.
 Data: <   G&#247;           > 10 04 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A8A1CEDA60, 16 bytes long.
 Data: <p  G&#247;           > 70 04 99 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A8A1CED060, 16 bytes long.
 Data: < &#192;&#151;G&#247;           > 18 C0 97 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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