Task 38605852

Name tnks2_A19_A17_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND2771_0
Workunit 31559669
Created 14 Apr 2026, 5:25:15 UTC
Sent 14 Apr 2026, 5:25:19 UTC
Report deadline 19 Apr 2026, 5:25:19 UTC
Received 14 Apr 2026, 20:52:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 3 hours 38 min 40 sec
CPU time 3 hours 31 min 29 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 554.74 MB
Peak swap size 12.79 GB
Peak disk usage 3.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:37:09 (6176): wrapper (7.9.26016): starting
18:37:09 (6176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
18:37:10 (6176): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:37:10 (6176): 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
22:49:47 (6176): C:/Windows/system32/cmd.exe exited; CPU time 12689.281250
22:49:47 (6176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 489306741 bytes.
Dumping objects ->
{3835557} normal block at 0x000002CB9D704C90, 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 0x000002CB9F4B6740, 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 0x000002CB9F4B6DA0, 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 0x000002CB9F4B6C80, 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 0x000002CB9F4B6C20, 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 0x000002CB9D704BB0, 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 0x000002CB9D76A110, 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 0x000002CB9D6FD390, 8 bytes long.
 Data: <  &#177; &#203;   > 00 00 B1 9D CB 02 00 00 
{3834691} normal block at 0x000002CB9D76A5F0, 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 0x000002CB9D6FDD40, 8 bytes long.
 Data: <0&#215;n &#203;   > 30 D7 6E 9D CB 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002CB9D6F14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002CB9D6F24E0, 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 0x000002CB9D705A10, 16 bytes long.
 Data: <&#184;fp &#203;           > B8 66 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002CB9D705AB0, 16 bytes long.
 Data: < fp &#203;           > 90 66 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002CB9D700F00, 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 0x000002CB9D7061E0, 16 bytes long.
 Data: <hfp &#203;           > 68 66 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CB9D706320, 16 bytes long.
 Data: <@fp &#203;           > 40 66 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CB9D705470, 16 bytes long.
 Data: < fp &#203;           > 18 66 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CB9D705420, 16 bytes long.
 Data: <&#240;ep &#203;           > F0 65 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CB9D704980, 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 0x000002CB9D7060F0, 16 bytes long.
 Data: < &#238;n &#203;           > 18 EE 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CB9D701260, 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 0x000002CB9D705A60, 16 bytes long.
 Data: <&#240;&#237;n &#203;           > F0 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CB9D705880, 16 bytes long.
 Data: <&#200;&#237;n &#203;           > C8 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CB9D706190, 16 bytes long.
 Data: <&#160;&#237;n &#203;           > A0 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CB9D705B50, 16 bytes long.
 Data: <x&#237;n &#203;           > 78 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CB9D705BA0, 16 bytes long.
 Data: <P&#237;n &#203;           > 50 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CB9D7056A0, 16 bytes long.
 Data: <(&#237;n &#203;           > 28 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CB9D701140, 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 0x000002CB9D705830, 16 bytes long.
 Data: < &#237;n &#203;           > 00 ED 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CB9D6EED00, 320 bytes long.
 Data: <0Xp &#203;   @ p &#203;   > 30 58 70 9D CB 02 00 00 40 11 70 9D CB 02 00 00 
{277} normal block at 0x000002CB9D7060A0, 16 bytes long.
 Data: <&#208;ep &#203;           > D0 65 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CB9D7059C0, 16 bytes long.
 Data: <&#168;ep &#203;           > A8 65 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CB9D700A80, 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 0x000002CB9D706050, 16 bytes long.
 Data: < ep &#203;           > 80 65 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CB9D701380, 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 0x000002CB9D705BF0, 16 bytes long.
 Data: <&#200;dp &#203;           > C8 64 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CB9D706000, 16 bytes long.
 Data: <&#160;dp &#203;           > A0 64 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CB9D705F60, 16 bytes long.
 Data: <xdp &#203;           > 78 64 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CB9D705970, 16 bytes long.
 Data: <Pdp &#203;           > 50 64 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CB9D705E70, 16 bytes long.
 Data: <(dp &#203;           > 28 64 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CB9D705920, 16 bytes long.
 Data: < dp &#203;           > 00 64 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CB9D7055B0, 16 bytes long.
 Data: <0Hp &#203;           > 30 48 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CB9D704830, 40 bytes long.
 Data: <&#176;Up &#203;   &#176;Kp &#203;   > B0 55 70 9D CB 02 00 00 B0 4B 70 9D CB 02 00 00 
{263} normal block at 0x000002CB9D706140, 16 bytes long.
 Data: <&#224;cp &#203;           > E0 63 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CB9D7057E0, 16 bytes long.
 Data: <&#184;cp &#203;           > B8 63 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CB9D700D80, 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 0x000002CB9D705C40, 16 bytes long.
 Data: < cp &#203;           > 90 63 70 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CB9D706390, 992 bytes long.
 Data: <@\p &#203;     p &#203;   > 40 5C 70 9D CB 02 00 00 80 0D 70 9D CB 02 00 00 
{95} normal block at 0x000002CB9D7011A0, 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 0x000002CB9D6FCFD0, 16 bytes long.
 Data: <&#176;&#228;n &#203;           > B0 E4 6E 9D CB 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002CB9D6EE4B0, 40 bytes long.
 Data: <&#208;&#207;o &#203;   &#160; p &#203;   > D0 CF 6F 9D CB 02 00 00 A0 11 70 9D CB 02 00 00 
{72} normal block at 0x000002CB9D6FDCA0, 16 bytes long.
 Data: < &#234; ^&#246;           > 80 EA 00 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002CB9D6FD480, 16 bytes long.
 Data: <@&#233; ^&#246;           > 40 E9 00 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002CB9D6FDE30, 16 bytes long.
 Data: <&#248;W&#253;]&#246;           > F8 57 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002CB9D6FD4D0, 16 bytes long.
 Data: <&#216;W&#253;]&#246;           > D8 57 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CB9D6FD2F0, 16 bytes long.
 Data: <P &#253;]&#246;           > 50 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CB9D6FDCF0, 16 bytes long.
 Data: <0 &#253;]&#246;           > 30 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CB9D6FD610, 16 bytes long.
 Data: <&#224; &#253;]&#246;           > E0 02 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CB9D6FD160, 16 bytes long.
 Data: <  &#253;]&#246;           > 10 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CB9D6FD6B0, 16 bytes long.
 Data: <p &#253;]&#246;           > 70 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CB9D6FD430, 16 bytes long.
 Data: < &#192;&#251;]&#246;           > 18 C0 FB 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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