Task 38611767

Name tnks2_A01_A11_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND3591_1
Workunit 31561806
Created 15 Apr 2026, 23:13:33 UTC
Sent 15 Apr 2026, 23:13:39 UTC
Report deadline 20 Apr 2026, 23:13:39 UTC
Received 16 Apr 2026, 12:40:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 3 hours 37 min 22 sec
CPU time 3 hours 37 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 547.87 MB
Peak swap size 14.12 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
12:12:19 (16044): wrapper (7.9.26016): starting
12:12:19 (16044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
12:12:20 (16044): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:12:20 (16044): 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\51\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\51\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
15:39:05 (16044): C:/Windows/system32/cmd.exe exited; CPU time 13042.437500
15:39:05 (16044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 149099661 bytes.
Dumping objects ->
{3835297} normal block at 0x00000269EC451440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000269EC451050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000269EC451AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000269EC450FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000269EC451210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000269EC736350, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000269EC45E4E0, 180 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) : {3835208} normal block at 0x00000269EA9417A0, 8 bytes long.
 Data: <  F&#236;i   > 00 00 46 EC 69 02 00 00 
{3834567} normal block at 0x00000269EC45E300, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000269EA9416B0, 8 bytes long.
 Data: < ,&#148;&#234;i   > 00 2C 94 EA 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000269EA9420E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000269EA92AE80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000269EA937640, 16 bytes long.
 Data: <H4&#148;&#234;i           > 48 34 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000269EA9375F0, 16 bytes long.
 Data: < 4&#148;&#234;i           > 20 34 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000269EA93E680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000269EA9375A0, 16 bytes long.
 Data: <&#248;3&#148;&#234;i           > F8 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000269EA9372D0, 16 bytes long.
 Data: <&#208;3&#148;&#234;i           > D0 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000269EA937460, 16 bytes long.
 Data: <&#168;3&#148;&#234;i           > A8 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000269EA937050, 16 bytes long.
 Data: <&#128;3&#148;&#234;i           > 80 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000269EA93BC20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000269EA937550, 16 bytes long.
 Data: < &#202;&#146;&#234;i           > 18 CA 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269EA93E980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000269EA937000, 16 bytes long.
 Data: <&#240;&#201;&#146;&#234;i           > F0 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269EA937A50, 16 bytes long.
 Data: <&#200;&#201;&#146;&#234;i           > C8 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000269EA936FB0, 16 bytes long.
 Data: <&#160;&#201;&#146;&#234;i           > A0 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000269EA9377D0, 16 bytes long.
 Data: <x&#201;&#146;&#234;i           > 78 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000269EA941890, 16 bytes long.
 Data: <P&#201;&#146;&#234;i           > 50 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000269EA941840, 16 bytes long.
 Data: <(&#201;&#146;&#234;i           > 28 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000269EA93E7A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000269EA9417F0, 16 bytes long.
 Data: < &#201;&#146;&#234;i           > 00 C9 92 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000269EA92C900, 320 bytes long.
 Data: <&#240; &#148;&#234;i   &#160;&#231;&#147;&#234;i   > F0 17 94 EA 69 02 00 00 A0 E7 93 EA 69 02 00 00 
{267} normal block at 0x00000269EA941750, 16 bytes long.
 Data: <`3&#148;&#234;i           > 60 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000269EA941700, 16 bytes long.
 Data: <83&#148;&#234;i           > 38 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000269EA93E3E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000269EA941980, 16 bytes long.
 Data: < 3&#148;&#234;i           > 10 33 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000269EA93E140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000269EA941930, 16 bytes long.
 Data: <X2&#148;&#234;i           > 58 32 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000269EA9415C0, 16 bytes long.
 Data: <02&#148;&#234;i           > 30 32 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000269EA941520, 16 bytes long.
 Data: < 2&#148;&#234;i           > 08 32 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000269EA941C50, 16 bytes long.
 Data: <&#224;1&#148;&#234;i           > E0 31 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000269EA941C00, 16 bytes long.
 Data: <&#184;1&#148;&#234;i           > B8 31 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000269EA941660, 16 bytes long.
 Data: <&#144;1&#148;&#234;i           > 90 31 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000269EA941A70, 16 bytes long.
 Data: <&#240; &#147;&#234;i           > F0 B9 93 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000269EA93B9F0, 40 bytes long.
 Data: <p &#148;&#234;i   Pcs&#236;i   > 70 1A 94 EA 69 02 00 00 50 63 73 EC 69 02 00 00 
{253} normal block at 0x00000269EA941BB0, 16 bytes long.
 Data: <p1&#148;&#234;i           > 70 31 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000269EA941B60, 16 bytes long.
 Data: <H1&#148;&#234;i           > 48 31 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000269EA93DEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000269EA941570, 16 bytes long.
 Data: < 1&#148;&#234;i           > 20 31 94 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000269EA943120, 992 bytes long.
 Data: <p &#148;&#234;i   &#160;&#222;&#147;&#234;i   > 70 15 94 EA 69 02 00 00 A0 DE 93 EA 69 02 00 00 
{85} normal block at 0x00000269EA93E920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000269EA936D80, 16 bytes long.
 Data: <&#160;&#184;&#147;&#234;i           > A0 B8 93 EA 69 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000269EA93B8A0, 40 bytes long.
 Data: <&#128;m&#147;&#234;i    &#233;&#147;&#234;i   > 80 6D 93 EA 69 02 00 00 20 E9 93 EA 69 02 00 00 
{62} normal block at 0x00000269EA936DD0, 16 bytes long.
 Data: <&#128;&#234;&#203;&#219;&#247;           > 80 EA CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000269EA936E20, 16 bytes long.
 Data: <@&#233;&#203;&#219;&#247;           > 40 E9 CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000269EA936BF0, 16 bytes long.
 Data: <&#248;W&#200;&#219;&#247;           > F8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000269EA937410, 16 bytes long.
 Data: <&#216;W&#200;&#219;&#247;           > D8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000269EA9379B0, 16 bytes long.
 Data: <P &#200;&#219;&#247;           > 50 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000269EA9374B0, 16 bytes long.
 Data: <0 &#200;&#219;&#247;           > 30 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000269EA937910, 16 bytes long.
 Data: <&#224; &#200;&#219;&#247;           > E0 02 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000269EA936C90, 16 bytes long.
 Data: <  &#200;&#219;&#247;           > 10 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000269EA936F60, 16 bytes long.
 Data: <p &#200;&#219;&#247;           > 70 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000269EA9370F0, 16 bytes long.
 Data: < &#192;&#198;&#219;&#247;           > 18 C0 C6 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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