Task 38625358

Name PTP1B_A07_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND6100_0
Workunit 31575591
Created 23 Apr 2026, 15:02:00 UTC
Sent 23 Apr 2026, 15:02:06 UTC
Report deadline 28 Apr 2026, 15:02:06 UTC
Received 23 Apr 2026, 17:56:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 2 hours 37 min 35 sec
CPU time 2 hours 24 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 600.62 MB
Peak swap size 6.83 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:16:47 (21360): wrapper (7.9.26016): starting
11:16:47 (21360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A16_0.pdb
QB_A07_A16_0.xml
QB_A07_A16.inpcrd
QB_A07_A16_input.yaml
QB_A07_A16.pdb
QB_A07_A16.prmtop
QB_A07_A16_sys.xml
run.bat
run.sh
11:16:48 (21360): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:16:48 (21360): 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
13:53:33 (21360): C:/Windows/system32/cmd.exe exited; CPU time 8687.203125
13:53:33 (21360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 141764887 bytes.
Dumping objects ->
{3835578} normal block at 0x0000024F6BF4DB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000024F6BF4E310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000024F6A315E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x0000024F6A315D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000024F6A315A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x0000024F6BF96DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835490} normal block at 0x0000024F6A30E280, 8 bytes long.
 Data: <  &#200;kO   > 00 00 C8 6B 4F 02 00 00 
{3833951} normal block at 0x0000024F6A30E050, 8 bytes long.
 Data: <@&#217;/jO   > 40 D9 2F 6A 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024F6A301B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024F6A3034D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000024F6A316CE0, 16 bytes long.
 Data: <Xy1jO           > 58 79 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024F6A316C40, 16 bytes long.
 Data: <0y1jO           > 30 79 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F6A311B00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000024F6A316650, 16 bytes long.
 Data: < y1jO           > 08 79 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F6A316BF0, 16 bytes long.
 Data: <&#224;x1jO           > E0 78 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F6A316BA0, 16 bytes long.
 Data: <&#184;x1jO           > B8 78 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024F6A316FB0, 16 bytes long.
 Data: < x1jO           > 90 78 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F6A3160A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000024F6A316C90, 16 bytes long.
 Data: <Xc1jO           > 58 63 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024F6A311800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000024F6A317140, 16 bytes long.
 Data: <0c1jO           > 30 63 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024F6A316F60, 16 bytes long.
 Data: < c1jO           > 08 63 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024F6A316830, 16 bytes long.
 Data: <&#224;b1jO           > E0 62 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F6A316E70, 16 bytes long.
 Data: <&#184;b1jO           > B8 62 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F6A3172D0, 16 bytes long.
 Data: < b1jO           > 90 62 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F6A316790, 16 bytes long.
 Data: <hb1jO           > 68 62 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F6A311DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000024F6A316DD0, 16 bytes long.
 Data: <@b1jO           > 40 62 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F6A316240, 320 bytes long.
 Data: <&#208;m1jO   &#160; 1jO   > D0 6D 31 6A 4F 02 00 00 A0 1D 31 6A 4F 02 00 00 
{271} normal block at 0x0000024F6A316D80, 16 bytes long.
 Data: <px1jO           > 70 78 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024F6A317280, 16 bytes long.
 Data: <Hx1jO           > 48 78 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F6A312220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000024F6A3166A0, 16 bytes long.
 Data: < x1jO           > 20 78 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F6A3116E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000024F6A3167E0, 16 bytes long.
 Data: <hw1jO           > 68 77 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024F6A317370, 16 bytes long.
 Data: <@w1jO           > 40 77 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F6A316B50, 16 bytes long.
 Data: < w1jO           > 18 77 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024F6A317230, 16 bytes long.
 Data: <&#240;v1jO           > F0 76 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024F6A317000, 16 bytes long.
 Data: <&#200;v1jO           > C8 76 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F6A316D30, 16 bytes long.
 Data: <&#160;v1jO           > A0 76 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024F6A316E20, 16 bytes long.
 Data: <&#240;Z1jO           > F0 5A 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024F6A315AF0, 40 bytes long.
 Data: < n1jO   &#192;m&#249;kO   > 20 6E 31 6A 4F 02 00 00 C0 6D F9 6B 4F 02 00 00 
{257} normal block at 0x0000024F6A316880, 16 bytes long.
 Data: < v1jO           > 80 76 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024F6A316740, 16 bytes long.
 Data: <Xv1jO           > 58 76 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024F6A3121C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000024F6A316A10, 16 bytes long.
 Data: <0v1jO           > 30 76 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024F6A317630, 992 bytes long.
 Data: < j1jO   &#192;!1jO   > 10 6A 31 6A 4F 02 00 00 C0 21 31 6A 4F 02 00 00 
{89} normal block at 0x0000024F6A311EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000024F6A30E5F0, 16 bytes long.
 Data: <`[1jO           > 60 5B 31 6A 4F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000024F6A315B60, 40 bytes long.
 Data: <&#240;&#229;0jO   &#192; 1jO   > F0 E5 30 6A 4F 02 00 00 C0 1E 31 6A 4F 02 00 00 
{66} normal block at 0x0000024F6A30E410, 16 bytes long.
 Data: < &#234;&#198;&#207;&#246;           > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024F6A30EB90, 16 bytes long.
 Data: <@&#233;&#198;&#207;&#246;           > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024F6A30DFB0, 16 bytes long.
 Data: <&#248;W&#195;&#207;&#246;           > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024F6A30ED70, 16 bytes long.
 Data: <&#216;W&#195;&#207;&#246;           > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024F6A30E1E0, 16 bytes long.
 Data: <P &#195;&#207;&#246;           > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024F6A30EB40, 16 bytes long.
 Data: <0 &#195;&#207;&#246;           > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024F6A30E820, 16 bytes long.
 Data: <&#224; &#195;&#207;&#246;           > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024F6A30E190, 16 bytes long.
 Data: <  &#195;&#207;&#246;           > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024F6A30E640, 16 bytes long.
 Data: <p &#195;&#207;&#246;           > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024F6A30E0F0, 16 bytes long.
 Data: < &#192;&#193;&#207;&#246;           > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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