Task 38639986

Name tnks2_A25_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND1922_0
Workunit 31587445
Created 1 May 2026, 5:12:30 UTC
Sent 1 May 2026, 5:12:35 UTC
Report deadline 6 May 2026, 5:12:35 UTC
Received 2 May 2026, 14:18:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 4 hours 2 min 6 sec
CPU time 4 hours 2 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 542.34 MB
Peak swap size 12.61 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:18:57 (19164): wrapper (7.9.26016): starting
12:18:57 (19164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A24_0.pdb
QB_A25_A24_0.xml
QB_A25_A24.inpcrd
QB_A25_A24_input.yaml
QB_A25_A24.pdb
QB_A25_A24.prmtop
QB_A25_A24_sys.xml
run.bat
run.sh
12:18:58 (19164): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:18:58 (19164): 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\30\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\30\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
16:18:20 (19164): C:/Windows/system32/cmd.exe exited; CPU time 14526.078125
16:18:20 (19164): 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: 194366801 bytes.
Dumping objects ->
{3835268} normal block at 0x000001BFDE306FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001BFDE306830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001BFDE306980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000001BFDE306D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001BFDE3072B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000001BFDFF9C850, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001BFDFFFE1A0, 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) : {3835179} normal block at 0x000001BFDE2D80A0, 8 bytes long.
 Data: <  '&#222;&#191;   > 00 00 27 DE BF 01 00 00 
{3834555} normal block at 0x000001BFDFFFE720, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001BFDE2D8000, 8 bytes long.
 Data: <   &#224;&#191;   > 00 88 08 E0 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001BFDE2E2190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BFDE2DD160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001BFDE2E3F90, 16 bytes long.
 Data: <&#200;C.&#222;&#191;           > C8 43 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BFDE2E3680, 16 bytes long.
 Data: <&#160;C.&#222;&#191;           > A0 43 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BFDE2DD970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001BFDE2E3F40, 16 bytes long.
 Data: <xC.&#222;&#191;           > 78 43 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BFDE2E3130, 16 bytes long.
 Data: <PC.&#222;&#191;           > 50 43 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BFDE2E3D10, 16 bytes long.
 Data: <(C.&#222;&#191;           > 28 43 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BFDE2E35E0, 16 bytes long.
 Data: < C.&#222;&#191;           > 00 43 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BFDE2DC160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001BFDE2E3E50, 16 bytes long.
 Data: <&#248;&#208;-&#222;&#191;           > F8 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BFDE2DD670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001BFDE2E3CC0, 16 bytes long.
 Data: <&#208;&#208;-&#222;&#191;           > D0 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BFDE2E34A0, 16 bytes long.
 Data: <&#168;&#208;-&#222;&#191;           > A8 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BFDE2E3EF0, 16 bytes long.
 Data: < &#208;-&#222;&#191;           > 80 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BFDE2E3C70, 16 bytes long.
 Data: <X&#208;-&#222;&#191;           > 58 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BFDE2E3B30, 16 bytes long.
 Data: <0&#208;-&#222;&#191;           > 30 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BFDE2E3D60, 16 bytes long.
 Data: < &#208;-&#222;&#191;           > 08 D0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BFDE2DD910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001BFDE2E3900, 16 bytes long.
 Data: <&#224;&#207;-&#222;&#191;           > E0 CF 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BFDE2DCFE0, 320 bytes long.
 Data: < 9.&#222;&#191;    &#217;-&#222;&#191;   > 00 39 2E DE BF 01 00 00 10 D9 2D DE BF 01 00 00 
{269} normal block at 0x000001BFDE2E3310, 16 bytes long.
 Data: <&#224;B.&#222;&#191;           > E0 42 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BFDE2E3400, 16 bytes long.
 Data: <&#184;B.&#222;&#191;           > B8 42 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BFDE2DDE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001BFDE2E3C20, 16 bytes long.
 Data: < B.&#222;&#191;           > 90 42 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BFDE2DDF70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001BFDE2E3BD0, 16 bytes long.
 Data: <&#216;A.&#222;&#191;           > D8 41 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BFDE2E3B80, 16 bytes long.
 Data: <&#176;A.&#222;&#191;           > B0 41 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BFDE2E39A0, 16 bytes long.
 Data: < A.&#222;&#191;           > 88 41 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BFDE2E3AE0, 16 bytes long.
 Data: <`A.&#222;&#191;           > 60 41 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BFDE2E3E00, 16 bytes long.
 Data: <8A.&#222;&#191;           > 38 41 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BFDE2E3220, 16 bytes long.
 Data: < A.&#222;&#191;           > 10 41 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BFDE2E3A90, 16 bytes long.
 Data: <&#240;&#192;-&#222;&#191;           > F0 C0 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BFDE2DC0F0, 40 bytes long.
 Data: < :.&#222;&#191;   P&#200;&#249;&#223;&#191;   > 90 3A 2E DE BF 01 00 00 50 C8 F9 DF BF 01 00 00 
{255} normal block at 0x000001BFDE2E33B0, 16 bytes long.
 Data: <&#240;@.&#222;&#191;           > F0 40 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BFDE2E36D0, 16 bytes long.
 Data: <&#200;@.&#222;&#191;           > C8 40 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BFDE2DD4F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001BFDE2E39F0, 16 bytes long.
 Data: <&#160;@.&#222;&#191;           > A0 40 2E DE BF 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BFDE2E40A0, 992 bytes long.
 Data: <&#240;9.&#222;&#191;   &#240;&#212;-&#222;&#191;   > F0 39 2E DE BF 01 00 00 F0 D4 2D DE BF 01 00 00 
{87} normal block at 0x000001BFDE2DD5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001BFDE2D7880, 16 bytes long.
 Data: <0&#191;-&#222;&#191;           > 30 BF 2D DE BF 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BFDE2DBF30, 40 bytes long.
 Data: < x-&#222;&#191;   &#176;&#213;-&#222;&#191;   > 80 78 2D DE BF 01 00 00 B0 D5 2D DE BF 01 00 00 
{64} normal block at 0x000001BFDE2D7830, 16 bytes long.
 Data: < &#234;1&#239;&#247;           > 80 EA 31 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BFDE2D77E0, 16 bytes long.
 Data: <@&#233;1&#239;&#247;           > 40 E9 31 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BFDE2D7740, 16 bytes long.
 Data: <&#248;W.&#239;&#247;           > F8 57 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BFDE2D7F60, 16 bytes long.
 Data: <&#216;W.&#239;&#247;           > D8 57 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BFDE2D7650, 16 bytes long.
 Data: <P .&#239;&#247;           > 50 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BFDE2D7C40, 16 bytes long.
 Data: <0 .&#239;&#247;           > 30 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BFDE2D7920, 16 bytes long.
 Data: <&#224; .&#239;&#247;           > E0 02 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BFDE2D76F0, 16 bytes long.
 Data: <  .&#239;&#247;           > 10 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BFDE2D7BA0, 16 bytes long.
 Data: <p .&#239;&#247;           > 70 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BFDE2D7CE0, 16 bytes long.
 Data: < &#192;,&#239;&#247;           > 18 C0 2C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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