Task 38611484

Name tnks2_A27_A01_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND2792_0
Workunit 31564218
Created 15 Apr 2026, 20:02:15 UTC
Sent 15 Apr 2026, 20:02:21 UTC
Report deadline 20 Apr 2026, 20:02:21 UTC
Received 16 Apr 2026, 1:01:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651551
Run time 4 hours 50 min 44 sec
CPU time 4 hours 38 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,126.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.49 MB
Peak swap size 3.52 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:11:07 (808): wrapper (7.9.26016): starting
22:11:07 (808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
22:11:22 (808): Library/usr/bin/tar.exe exited; CPU time 0.187500
22:11:22 (808): 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\0\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\0\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
03:01:13 (808): C:/Windows/system32/cmd.exe exited; CPU time 16715.625000
03:01:13 (808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 225786267 bytes.
Dumping objects ->
{3835221} normal block at 0x000001B8D24EB310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001B8D24C5660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001B8D24C5190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001B8D24C55F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001B8D24C5510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001B8D4088180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835135} normal block at 0x000001B8D252A310, 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) : {3835132} normal block at 0x000001B8D24BD1F0, 8 bytes long.
 Data: <  I&#210;&#184;   > 00 00 49 D2 B8 01 00 00 
{3834535} normal block at 0x000001B8D252A4B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B8D24BDFB0, 8 bytes long.
 Data: <p&#215;J&#210;&#184;   > 70 D7 4A D2 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B8D24B12E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B8D24B25E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B8D24C6120, 16 bytes long.
 Data: <XjL&#210;&#184;           > 58 6A 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B8D24C5EA0, 16 bytes long.
 Data: <0jL&#210;&#184;           > 30 6A 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B8D24C1190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B8D24C64E0, 16 bytes long.
 Data: < jL&#210;&#184;           > 08 6A 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B8D24C5C20, 16 bytes long.
 Data: <&#224;iL&#210;&#184;           > E0 69 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B8D24C6210, 16 bytes long.
 Data: <&#184;iL&#210;&#184;           > B8 69 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B8D24C5B80, 16 bytes long.
 Data: < iL&#210;&#184;           > 90 69 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B8D24C5580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B8D24C60D0, 16 bytes long.
 Data: <H	L&#210;&#184;           > 48 09 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B8D24C1430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B8D24C5D10, 16 bytes long.
 Data: < 	L&#210;&#184;           > 20 09 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B8D24C6440, 16 bytes long.
 Data: <&#248; L&#210;&#184;           > F8 08 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B8D24C5A40, 16 bytes long.
 Data: <&#208; L&#210;&#184;           > D0 08 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B8D24C5B30, 16 bytes long.
 Data: <&#168; L&#210;&#184;           > A8 08 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B8D24C5770, 16 bytes long.
 Data: <  L&#210;&#184;           > 80 08 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B8D24C62B0, 16 bytes long.
 Data: <X L&#210;&#184;           > 58 08 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B8D24C1250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B8D24C66C0, 16 bytes long.
 Data: <0 L&#210;&#184;           > 30 08 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B8D24C0830, 320 bytes long.
 Data: <&#192;fL&#210;&#184;   P L&#210;&#184;   > C0 66 4C D2 B8 01 00 00 50 12 4C D2 B8 01 00 00 
{272} normal block at 0x000001B8D24C63A0, 16 bytes long.
 Data: <piL&#210;&#184;           > 70 69 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B8D24C5D60, 16 bytes long.
 Data: <HiL&#210;&#184;           > 48 69 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B8D24C0CB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B8D24C6670, 16 bytes long.
 Data: < iL&#210;&#184;           > 20 69 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B8D24C0B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B8D24C5E50, 16 bytes long.
 Data: <hhL&#210;&#184;           > 68 68 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B8D24C59F0, 16 bytes long.
 Data: <@hL&#210;&#184;           > 40 68 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B8D24C5E00, 16 bytes long.
 Data: < hL&#210;&#184;           > 18 68 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B8D24C5A90, 16 bytes long.
 Data: <&#240;gL&#210;&#184;           > F0 67 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B8D24C61C0, 16 bytes long.
 Data: <&#200;gL&#210;&#184;           > C8 67 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B8D24C6620, 16 bytes long.
 Data: <&#160;gL&#210;&#184;           > A0 67 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B8D24C5F40, 16 bytes long.
 Data: <PSL&#210;&#184;           > 50 53 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B8D24C5350, 40 bytes long.
 Data: <@_L&#210;&#184;      &#212;&#184;   > 40 5F 4C D2 B8 01 00 00 80 81 08 D4 B8 01 00 00 
{258} normal block at 0x000001B8D24C5BD0, 16 bytes long.
 Data: < gL&#210;&#184;           > 80 67 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B8D24C6260, 16 bytes long.
 Data: <XgL&#210;&#184;           > 58 67 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B8D24C12B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B8D24C6080, 16 bytes long.
 Data: <0gL&#210;&#184;           > 30 67 4C D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B8D24C6730, 992 bytes long.
 Data: < `L&#210;&#184;   &#176; L&#210;&#184;   > 80 60 4C D2 B8 01 00 00 B0 12 4C D2 B8 01 00 00 
{90} normal block at 0x000001B8D24C0A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B8D24BD8D0, 16 bytes long.
 Data: <&#240;&#228;J&#210;&#184;           > F0 E4 4A D2 B8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B8D24AE4F0, 40 bytes long.
 Data: <&#208;&#216;K&#210;&#184;     L&#210;&#184;   > D0 D8 4B D2 B8 01 00 00 10 0A 4C D2 B8 01 00 00 
{67} normal block at 0x000001B8D24BD470, 16 bytes long.
 Data: < &#234;&#137; &#247;           > 80 EA 89 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B8D24BD330, 16 bytes long.
 Data: <@&#233;&#137; &#247;           > 40 E9 89 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B8D24BD790, 16 bytes long.
 Data: <&#248;W&#134; &#247;           > F8 57 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B8D24BDB50, 16 bytes long.
 Data: <&#216;W&#134; &#247;           > D8 57 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B8D24BDB00, 16 bytes long.
 Data: <P &#134; &#247;           > 50 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B8D24BDF60, 16 bytes long.
 Data: <0 &#134; &#247;           > 30 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B8D24BD650, 16 bytes long.
 Data: <&#224; &#134; &#247;           > E0 02 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B8D24BD150, 16 bytes long.
 Data: <  &#134; &#247;           > 10 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B8D24BD830, 16 bytes long.
 Data: <p &#134; &#247;           > 70 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B8D24BD6A0, 16 bytes long.
 Data: < &#192;&#132; &#247;           > 18 C0 84 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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