Task 38640077

Name tnks2_A08_A14_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND0489_0
Workunit 31587517
Created 1 May 2026, 7:08:09 UTC
Sent 1 May 2026, 7:08:11 UTC
Report deadline 6 May 2026, 7:08:11 UTC
Received 1 May 2026, 16:17:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 54 min 11 sec
CPU time 1 hours 45 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 564.41 MB
Peak swap size 9.74 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:23:55 (42300): wrapper (7.9.26016): starting
10:23:55 (42300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
10:23:56 (42300): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:23:56 (42300): 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\40\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\40\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
12:17:33 (42300): C:/Windows/system32/cmd.exe exited; CPU time 6313.578125
12:17:33 (42300): 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: 138724709 bytes.
Dumping objects ->
{3835547} normal block at 0x0000024099F47440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000024099F46E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x0000024099F473D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x0000024099F472F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000024099F47280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000002409BDBDD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000002409BDD05B0, 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) : {3835458} normal block at 0x0000024099F3F3E0, 8 bytes long.
 Data: <  S&#154;@   > 00 00 53 9A 40 02 00 00 
{3834685} normal block at 0x000002409BDD0BE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000024099F3F980, 8 bytes long.
 Data: <&#208;&#227; &#154;@   > D0 E3 01 9A 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024099F32940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024099F346C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024099F483F0, 16 bytes long.
 Data: < &#137;&#244; @           > 18 89 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024099F47DB0, 16 bytes long.
 Data: <&#240; &#244; @           > F0 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024099F41BC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024099F47B30, 16 bytes long.
 Data: <&#200; &#244; @           > C8 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024099F484E0, 16 bytes long.
 Data: <&#160; &#244; @           > A0 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024099F47D60, 16 bytes long.
 Data: <x &#244; @           > 78 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024099F48490, 16 bytes long.
 Data: <P &#244; @           > 50 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024099F47050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024099F48120, 16 bytes long.
 Data: <H &#243; @           > 48 1B F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024099F41F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024099F47C20, 16 bytes long.
 Data: <  &#243; @           > 20 1B F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024099F47F90, 16 bytes long.
 Data: <&#248; &#243; @           > F8 1A F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024099F478B0, 16 bytes long.
 Data: <&#208; &#243; @           > D0 1A F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024099F476D0, 16 bytes long.
 Data: <&#168; &#243; @           > A8 1A F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024099F477C0, 16 bytes long.
 Data: <  &#243; @           > 80 1A F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024099F47950, 16 bytes long.
 Data: <X &#243; @           > 58 1A F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024099F41B60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024099F483A0, 16 bytes long.
 Data: <0 &#243; @           > 30 1A F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024099F31A30, 320 bytes long.
 Data: <&#160;&#131;&#244; @   ` &#244; @   > A0 83 F4 99 40 02 00 00 60 1B F4 99 40 02 00 00 
{277} normal block at 0x0000024099F47860, 16 bytes long.
 Data: <0 &#244; @           > 30 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024099F47A90, 16 bytes long.
 Data: <  &#244; @           > 08 88 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024099F42040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024099F479F0, 16 bytes long.
 Data: <&#224;&#135;&#244; @           > E0 87 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024099F41E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024099F47FE0, 16 bytes long.
 Data: <(&#135;&#244; @           > 28 87 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024099F48530, 16 bytes long.
 Data: < &#135;&#244; @           > 00 87 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024099F47720, 16 bytes long.
 Data: <&#216;&#134;&#244; @           > D8 86 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024099F48350, 16 bytes long.
 Data: <&#176;&#134;&#244; @           > B0 86 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024099F47680, 16 bytes long.
 Data: < &#134;&#244; @           > 88 86 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024099F47810, 16 bytes long.
 Data: <`&#134;&#244; @           > 60 86 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024099F47630, 16 bytes long.
 Data: < n&#244; @           > 90 6E F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024099F46E90, 40 bytes long.
 Data: <0v&#244; @   @&#221;&#219;&#155;@   > 30 76 F4 99 40 02 00 00 40 DD DB 9B 40 02 00 00 
{263} normal block at 0x0000024099F48300, 16 bytes long.
 Data: <@&#134;&#244; @           > 40 86 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024099F480D0, 16 bytes long.
 Data: < &#134;&#244; @           > 18 86 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024099F419E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024099F48030, 16 bytes long.
 Data: <&#240;&#133;&#244; @           > F0 85 F4 99 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024099F485F0, 992 bytes long.
 Data: <0 &#244; @   &#224; &#244; @   > 30 80 F4 99 40 02 00 00 E0 19 F4 99 40 02 00 00 
{95} normal block at 0x0000024099F41980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000024099F3F660, 16 bytes long.
 Data: <p$&#243; @           > 70 24 F3 99 40 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024099F32470, 40 bytes long.
 Data: <`&#246;&#243; @     &#244; @   > 60 F6 F3 99 40 02 00 00 80 19 F4 99 40 02 00 00 
{72} normal block at 0x0000024099F3F5C0, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024099F3F390, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024099F3FA70, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024099F3F2F0, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024099F40010, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024099F3F750, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024099F3FF20, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024099F3F1B0, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024099F3F930, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024099F3F7F0, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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