Task 38639702

Name tnks2_A25_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND2040_0
Workunit 31587213
Created 30 Apr 2026, 23:58:46 UTC
Sent 30 Apr 2026, 23:58:52 UTC
Report deadline 5 May 2026, 23:58:52 UTC
Received 2 May 2026, 9:59:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 11 hours 54 min 34 sec
CPU time 10 hours 21 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.89 MB
Peak swap size 1.96 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:06:41 (2956): wrapper (7.9.26016): starting
16:06:42 (2956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A11_0.pdb
QB_A25_A11_0.xml
QB_A25_A11.inpcrd
QB_A25_A11_input.yaml
QB_A25_A11.pdb
QB_A25_A11.prmtop
QB_A25_A11_sys.xml
run.bat
run.sh
16:06:44 (2956): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:06:44 (2956): 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\3\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\3\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
03:58:38 (2956): C:/Windows/system32/cmd.exe exited; CPU time 37312.843750
03:58:38 (2956): 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: 430887491 bytes.
Dumping objects ->
{3835252} normal block at 0x000002127D1B5460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000002127D1B5380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000002127D1B5540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000002127D1B4F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002127D1B5070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000002127D09B5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000002127B5A2BE0, 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) : {3835162} normal block at 0x000002127B596FB0, 8 bytes long.
 Data: <  M{    > 00 00 4D 7B 12 02 00 00 
{3834555} normal block at 0x000002127B5A2AB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002127B596F60, 8 bytes long.
 Data: < "a{    > 10 22 61 7B 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002127B59FE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002127B58ADB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002127B5A1510, 16 bytes long.
 Data: <86Z{            > 38 36 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002127B5A14C0, 16 bytes long.
 Data: < 6Z{            > 10 36 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002127B59C610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002127B5A1560, 16 bytes long.
 Data: <&#232;5Z{            > E8 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002127B5A1060, 16 bytes long.
 Data: <&#192;5Z{            > C0 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002127B5A0E30, 16 bytes long.
 Data: < 5Z{            > 98 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002127B5A1B00, 16 bytes long.
 Data: <p5Z{            > 70 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002127B59B700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002127B5A1010, 16 bytes long.
 Data: <8&#194;Y{            > 38 C2 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002127B59CA90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002127B5A0FC0, 16 bytes long.
 Data: < &#194;Y{            > 10 C2 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002127B5A1880, 16 bytes long.
 Data: <&#232;&#193;Y{            > E8 C1 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002127B5A1C90, 16 bytes long.
 Data: <&#192;&#193;Y{            > C0 C1 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002127B5A1970, 16 bytes long.
 Data: < &#193;Y{            > 98 C1 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002127B5A1BF0, 16 bytes long.
 Data: <p&#193;Y{            > 70 C1 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002127B5A1830, 16 bytes long.
 Data: <H&#193;Y{            > 48 C1 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002127B59CBB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002127B5A1790, 16 bytes long.
 Data: < &#193;Y{            > 20 C1 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002127B59C120, 320 bytes long.
 Data: <  Z{    &#176;&#203;Y{    > 90 17 5A 7B 12 02 00 00 B0 CB 59 7B 12 02 00 00 
{268} normal block at 0x000002127B5A1600, 16 bytes long.
 Data: <P5Z{            > 50 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002127B5A1AB0, 16 bytes long.
 Data: <(5Z{            > 28 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002127B59CB50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002127B5A17E0, 16 bytes long.
 Data: < 5Z{            > 00 35 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002127B59C850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002127B5A1B50, 16 bytes long.
 Data: <H4Z{            > 48 34 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002127B5A1920, 16 bytes long.
 Data: < 4Z{            > 20 34 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002127B5A0DE0, 16 bytes long.
 Data: <&#248;3Z{            > F8 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002127B5A16A0, 16 bytes long.
 Data: <&#208;3Z{            > D0 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002127B5A1C40, 16 bytes long.
 Data: <&#168;3Z{            > A8 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002127B5A18D0, 16 bytes long.
 Data: < 3Z{            > 80 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002127B5A1740, 16 bytes long.
 Data: < &#182;Y{            > 20 B6 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002127B59B620, 40 bytes long.
 Data: <@ Z{    &#192;&#181;	}    > 40 17 5A 7B 12 02 00 00 C0 B5 09 7D 12 02 00 00 
{254} normal block at 0x000002127B5A0D90, 16 bytes long.
 Data: <`3Z{            > 60 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002127B5A0ED0, 16 bytes long.
 Data: <83Z{            > 38 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002127B59CD90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002127B5A1470, 16 bytes long.
 Data: < 3Z{            > 10 33 5A 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002127B5A3310, 992 bytes long.
 Data: <p Z{     &#205;Y{    > 70 14 5A 7B 12 02 00 00 90 CD 59 7B 12 02 00 00 
{86} normal block at 0x000002127B59C7F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002127B596A60, 16 bytes long.
 Data: <&#208;&#180;Y{            > D0 B4 59 7B 12 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002127B59B4D0, 40 bytes long.
 Data: <`jY{    &#240;&#199;Y{    > 60 6A 59 7B 12 02 00 00 F0 C7 59 7B 12 02 00 00 
{63} normal block at 0x000002127B596600, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002127B5969C0, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002127B596C90, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002127B5967E0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002127B5970A0, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002127B596E20, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002127B597230, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002127B596BA0, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002127B597140, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002127B596DD0, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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