Task 38607841

Name tnks2_A02_A20_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND6915_0
Workunit 31561274
Created 14 Apr 2026, 14:10:01 UTC
Sent 14 Apr 2026, 14:10:19 UTC
Report deadline 19 Apr 2026, 14:10:19 UTC
Received 14 Apr 2026, 18:41:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618180
Run time 3 hours 38 min 55 sec
CPU time 3 hours 38 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,333.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 549.97 MB
Peak swap size 12.64 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:05:34 (9960): wrapper (7.9.26016): starting
10:05:34 (9960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A20_0.pdb
QB_A02_A20_0.xml
QB_A02_A20.inpcrd
QB_A02_A20_input.yaml
QB_A02_A20.pdb
QB_A02_A20.prmtop
QB_A02_A20_sys.xml
run.bat
run.sh
10:05:35 (9960): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:05:35 (9960): 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
13:39:19 (9960): C:/Windows/system32/cmd.exe exited; CPU time 13135.515625
13:39:19 (9960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 232157259 bytes.
Dumping objects ->
{3835241} normal block at 0x0000018C3771CB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000018C3771CA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000018C3771CC70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x0000018C3771C960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000018C3771CAB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x0000018C396315F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000018C3953FCF0, 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) : {3835152} normal block at 0x0000018C376EE400, 8 bytes long.
 Data: <  &#179;7&#140;   > 00 00 B3 37 8C 01 00 00 
{3834554} normal block at 0x0000018C39540480, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000018C376EEB30, 8 bytes long.
 Data: <&#240;&#217;f7&#140;   > F0 D9 66 37 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018C376F59D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018C37671D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000018C376F40B0, 16 bytes long.
 Data: <&#248;;o7&#140;           > F8 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018C376F4290, 16 bytes long.
 Data: <&#208;;o7&#140;           > D0 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018C376ED460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000018C376F3F20, 16 bytes long.
 Data: <&#168;;o7&#140;           > A8 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018C376F4790, 16 bytes long.
 Data: < ;o7&#140;           > 80 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018C376F4510, 16 bytes long.
 Data: <X;o7&#140;           > 58 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018C376F4420, 16 bytes long.
 Data: <0;o7&#140;           > 30 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018C376F21E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000018C376F46F0, 16 bytes long.
 Data: <&#216;4o7&#140;           > D8 34 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018C376ED220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000018C376F4650, 16 bytes long.
 Data: <&#176;4o7&#140;           > B0 34 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018C376F3FC0, 16 bytes long.
 Data: < 4o7&#140;           > 88 34 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018C376F4100, 16 bytes long.
 Data: <`4o7&#140;           > 60 34 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018C376F4600, 16 bytes long.
 Data: <84o7&#140;           > 38 34 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018C376F46A0, 16 bytes long.
 Data: < 4o7&#140;           > 10 34 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018C376F3ED0, 16 bytes long.
 Data: <&#232;3o7&#140;           > E8 33 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018C376ED340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000018C376F4A10, 16 bytes long.
 Data: <&#192;3o7&#140;           > C0 33 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018C376F33C0, 320 bytes long.
 Data: < Jo7&#140;   @&#211;n7&#140;   > 10 4A 6F 37 8C 01 00 00 40 D3 6E 37 8C 01 00 00 
{280} normal block at 0x0000018C376F43D0, 16 bytes long.
 Data: < ;o7&#140;           > 10 3B 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018C376F4560, 16 bytes long.
 Data: <&#232;:o7&#140;           > E8 3A 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018C376EDD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000018C376F3F70, 16 bytes long.
 Data: <&#192;:o7&#140;           > C0 3A 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018C376ED520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000018C376F4C90, 16 bytes long.
 Data: < :o7&#140;           > 08 3A 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018C376F3E80, 16 bytes long.
 Data: <&#224;9o7&#140;           > E0 39 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018C376F45B0, 16 bytes long.
 Data: <&#184;9o7&#140;           > B8 39 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018C376EED60, 16 bytes long.
 Data: < 9o7&#140;           > 90 39 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018C376EECC0, 16 bytes long.
 Data: <h9o7&#140;           > 68 39 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018C376EE680, 16 bytes long.
 Data: <@9o7&#140;           > 40 39 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018C376EEC70, 16 bytes long.
 Data: <  o7&#140;           > 80 1D 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018C376F1D80, 40 bytes long.
 Data: <p&#236;n7&#140;   &#240; c9&#140;   > 70 EC 6E 37 8C 01 00 00 F0 15 63 39 8C 01 00 00 
{266} normal block at 0x0000018C376EE630, 16 bytes long.
 Data: < 9o7&#140;           > 20 39 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018C376EE5E0, 16 bytes long.
 Data: <&#248;8o7&#140;           > F8 38 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018C376ED400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000018C376EE310, 16 bytes long.
 Data: <&#208;8o7&#140;           > D0 38 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018C376F38D0, 992 bytes long.
 Data: < &#227;n7&#140;    &#212;n7&#140;   > 10 E3 6E 37 8C 01 00 00 00 D4 6E 37 8C 01 00 00 
{98} normal block at 0x0000018C376EDD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000018C376EED10, 16 bytes long.
 Data: <  o7&#140;           > 10 1D 6F 37 8C 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000018C376F1D10, 40 bytes long.
 Data: < &#237;n7&#140;   `&#221;n7&#140;   > 10 ED 6E 37 8C 01 00 00 60 DD 6E 37 8C 01 00 00 
{75} normal block at 0x0000018C376EEDB0, 16 bytes long.
 Data: < &#234;&#250;&#239;&#246;           > 80 EA FA EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000018C376EE180, 16 bytes long.
 Data: <@&#233;&#250;&#239;&#246;           > 40 E9 FA EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018C376EE360, 16 bytes long.
 Data: <&#248;W&#247;&#239;&#246;           > F8 57 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018C376EE590, 16 bytes long.
 Data: <&#216;W&#247;&#239;&#246;           > D8 57 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018C376EE9A0, 16 bytes long.
 Data: <P &#247;&#239;&#246;           > 50 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018C376EEA90, 16 bytes long.
 Data: <0 &#247;&#239;&#246;           > 30 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018C376EE270, 16 bytes long.
 Data: <&#224; &#247;&#239;&#246;           > E0 02 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018C376EE4F0, 16 bytes long.
 Data: <  &#247;&#239;&#246;           > 10 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018C376EE6D0, 16 bytes long.
 Data: <p &#247;&#239;&#246;           > 70 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018C376EE220, 16 bytes long.
 Data: < &#192;&#245;&#239;&#246;           > 18 C0 F5 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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