Task 38614227

Name tnks2_A15_A17_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND9755_0
Workunit 31566605
Created 17 Apr 2026, 11:04:16 UTC
Sent 17 Apr 2026, 11:04:22 UTC
Report deadline 22 Apr 2026, 11:04:22 UTC
Received 17 Apr 2026, 22:09:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 5 hours 49 min 41 sec
CPU time 5 hours 19 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.95 MB
Peak swap size 12.70 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:07:06 (17716): wrapper (7.9.26016): starting
11:07:06 (17716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
11:07:07 (17716): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:07:07 (17716): 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
16:56:13 (17716): C:/Windows/system32/cmd.exe exited; CPU time 19169.375000
16:56:13 (17716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 252278969 bytes.
Dumping objects ->
{3835554} normal block at 0x000001DE8D433700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001DE8D4339A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001DE8D433D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000001DE8D433770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001DE8D4337E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000001DE8F1B8A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001DE8D50EE10, 235 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) : {3835465} normal block at 0x000001DE8D42CDC0, 8 bytes long.
 Data: <  &#131; &#222;   > 00 00 83 8D DE 01 00 00 
{3834689} normal block at 0x000001DE8D41B4C0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001DE8D42CD20, 8 bytes long.
 Data: <p&#211;A &#222;   > 70 D3 41 8D DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001DE8D420DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE8D421A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001DE8D434C40, 16 bytes long.
 Data: <xYC &#222;           > 78 59 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE8D4343D0, 16 bytes long.
 Data: <PYC &#222;           > 50 59 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE8D430310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001DE8D434420, 16 bytes long.
 Data: <(YC &#222;           > 28 59 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE8D4347E0, 16 bytes long.
 Data: < YC &#222;           > 00 59 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE8D434BF0, 16 bytes long.
 Data: <&#216;XC &#222;           > D8 58 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE8D434E70, 16 bytes long.
 Data: <&#176;XC &#222;           > B0 58 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE8D41C310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001DE8D434DD0, 16 bytes long.
 Data: < &#239;A &#222;           > 08 EF 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE8D430C10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001DE8D4350A0, 16 bytes long.
 Data: <&#224;&#238;A &#222;           > E0 EE 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE8D434F10, 16 bytes long.
 Data: <&#184;&#238;A &#222;           > B8 EE 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE8D434EC0, 16 bytes long.
 Data: < &#238;A &#222;           > 90 EE 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE8D434880, 16 bytes long.
 Data: <h&#238;A &#222;           > 68 EE 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE8D435000, 16 bytes long.
 Data: <@&#238;A &#222;           > 40 EE 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE8D434BA0, 16 bytes long.
 Data: < &#238;A &#222;           > 18 EE 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE8D4307F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001DE8D434830, 16 bytes long.
 Data: <&#240;&#237;A &#222;           > F0 ED 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE8D41EDF0, 320 bytes long.
 Data: <0HC &#222;   &#240; C &#222;   > 30 48 43 8D DE 01 00 00 F0 07 43 8D DE 01 00 00 
{266} normal block at 0x000001DE8D434B50, 16 bytes long.
 Data: < XC &#222;           > 90 58 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE8D434470, 16 bytes long.
 Data: <hXC &#222;           > 68 58 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE8D430970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001DE8D434AB0, 16 bytes long.
 Data: <@XC &#222;           > 40 58 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE8D42FF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001DE8D434380, 16 bytes long.
 Data: < WC &#222;           > 88 57 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE8D434560, 16 bytes long.
 Data: <`WC &#222;           > 60 57 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE8D434A60, 16 bytes long.
 Data: <8WC &#222;           > 38 57 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE8D434B00, 16 bytes long.
 Data: < WC &#222;           > 10 57 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DE8D434920, 16 bytes long.
 Data: <&#232;VC &#222;           > E8 56 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DE8D434790, 16 bytes long.
 Data: <&#192;VC &#222;           > C0 56 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DE8D435140, 16 bytes long.
 Data: <&#192;&#223;A &#222;           > C0 DF 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DE8D41DFC0, 40 bytes long.
 Data: <@QC &#222;    &#138;  &#222;   > 40 51 43 8D DE 01 00 00 80 8A 1B 8F DE 01 00 00 
{252} normal block at 0x000001DE8D434FB0, 16 bytes long.
 Data: <&#160;VC &#222;           > A0 56 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DE8D434740, 16 bytes long.
 Data: <xVC &#222;           > 78 56 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DE8D430610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001DE8D4344C0, 16 bytes long.
 Data: <PVC &#222;           > 50 56 43 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001DE8D435650, 992 bytes long.
 Data: <&#192;DC &#222;     C &#222;   > C0 44 43 8D DE 01 00 00 10 06 43 8D DE 01 00 00 
{84} normal block at 0x000001DE8D4300D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001DE8D42CBE0, 16 bytes long.
 Data: <`&#185;A &#222;           > 60 B9 41 8D DE 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DE8D41B960, 40 bytes long.
 Data: <&#224;&#203;B &#222;   &#208; C &#222;   > E0 CB 42 8D DE 01 00 00 D0 00 43 8D DE 01 00 00 
{61} normal block at 0x000001DE8D42D810, 16 bytes long.
 Data: < &#234;&#165;{&#247;           > 80 EA A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE8D42D310, 16 bytes long.
 Data: <@&#233;&#165;{&#247;           > 40 E9 A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE8D42CFF0, 16 bytes long.
 Data: <&#248;W&#162;{&#247;           > F8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DE8D42D2C0, 16 bytes long.
 Data: <&#216;W&#162;{&#247;           > D8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DE8D42D130, 16 bytes long.
 Data: <P &#162;{&#247;           > 50 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DE8D42D040, 16 bytes long.
 Data: <0 &#162;{&#247;           > 30 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DE8D42CCD0, 16 bytes long.
 Data: <&#224; &#162;{&#247;           > E0 02 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DE8D42D900, 16 bytes long.
 Data: <  &#162;{&#247;           > 10 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001DE8D42D220, 16 bytes long.
 Data: <p &#162;{&#247;           > 70 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001DE8D42D270, 16 bytes long.
 Data: < &#192;&#160;{&#247;           > 18 C0 A0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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