Task 38628030

Name PTP1B_A20_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND3724_0
Workunit 31577757
Created 24 Apr 2026, 15:16:12 UTC
Sent 24 Apr 2026, 15:16:26 UTC
Report deadline 29 Apr 2026, 15:16:26 UTC
Received 25 Apr 2026, 4:47:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 7 hours 7 min 59 sec
CPU time 6 hours 50 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 615.27 MB
Peak swap size 6.88 GB
Peak disk usage 4.42 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:21:32 (9648): wrapper (7.9.26016): starting
13:21:32 (9648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
13:21:36 (9648): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:21:36 (9648): 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.
18:06:43 (4716): wrapper (7.9.26016): starting
18:06:43 (4716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:47:13 (4716): C:/Windows/system32/cmd.exe exited; CPU time 12273.140625
21:47:13 (4716): 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: 151469708 bytes.
Dumping objects ->
{3849993} normal block at 0x000002BE0390CDC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849982} normal block at 0x000002BE01DD4B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849971} normal block at 0x000002BE01DD4AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849960} normal block at 0x000002BE01DD4A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849949} normal block at 0x000002BE01DD4990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849918} normal block at 0x000002BE03955C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849907} normal block at 0x000002BE0396EE00, 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) : {3849904} normal block at 0x000002BE01DCD950, 8 bytes long.
 Data: <    &#190;   > 00 00 10 02 BE 02 00 00 
{3849256} normal block at 0x000002BE0396F0C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848642} normal block at 0x000002BE01DCD180, 8 bytes long.
 Data: <&#176;&#223;&#134; &#190;   > B0 DF 86 03 BE 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002BE01DC1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BE01DC1AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002BE01DD55C0, 16 bytes long.
 Data: <&#200;f&#221; &#190;           > C8 66 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BE01DD5F70, 16 bytes long.
 Data: <&#160;f&#221; &#190;           > A0 66 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BE01DD0EB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002BE01DD5570, 16 bytes long.
 Data: <xf&#221; &#190;           > 78 66 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BE01DD5BB0, 16 bytes long.
 Data: <Pf&#221; &#190;           > 50 66 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BE01DD6290, 16 bytes long.
 Data: <(f&#221; &#190;           > 28 66 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BE01DD6010, 16 bytes long.
 Data: < f&#221; &#190;           > 00 66 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BE01DD4BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002BE01DD5ED0, 16 bytes long.
 Data: <  &#220; &#190;           > 18 07 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BE01DD14B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002BE01DD61A0, 16 bytes long.
 Data: <&#240; &#220; &#190;           > F0 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BE01DD5DE0, 16 bytes long.
 Data: <&#200; &#220; &#190;           > C8 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BE01DD5520, 16 bytes long.
 Data: <&#160; &#220; &#190;           > A0 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BE01DD61F0, 16 bytes long.
 Data: <x &#220; &#190;           > 78 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BE01DD54D0, 16 bytes long.
 Data: <P &#220; &#190;           > 50 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BE01DD5660, 16 bytes long.
 Data: <( &#220; &#190;           > 28 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BE01DD0AF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002BE01DD5700, 16 bytes long.
 Data: <  &#220; &#190;           > 00 06 DC 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BE01DC0600, 320 bytes long.
 Data: < W&#221; &#190;   &#240; &#221; &#190;   > 00 57 DD 01 BE 02 00 00 F0 0A DD 01 BE 02 00 00 
{275} normal block at 0x000002BE01DD5840, 16 bytes long.
 Data: <&#224;e&#221; &#190;           > E0 65 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BE01DD5B10, 16 bytes long.
 Data: <&#184;e&#221; &#190;           > B8 65 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BE01DD1750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002BE01DD59D0, 16 bytes long.
 Data: < e&#221; &#190;           > 90 65 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BE01DD0A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002BE01DD5B60, 16 bytes long.
 Data: <&#216;d&#221; &#190;           > D8 64 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BE01DD60B0, 16 bytes long.
 Data: <&#176;d&#221; &#190;           > B0 64 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BE01DD5480, 16 bytes long.
 Data: < d&#221; &#190;           > 88 64 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BE01DD5A20, 16 bytes long.
 Data: <`d&#221; &#190;           > 60 64 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BE01DD5D40, 16 bytes long.
 Data: <8d&#221; &#190;           > 38 64 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BE01DD5430, 16 bytes long.
 Data: < d&#221; &#190;           > 10 64 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BE01DD6330, 16 bytes long.
 Data: < M&#221; &#190;           > 10 4D DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BE01DD4D10, 40 bytes long.
 Data: <0c&#221; &#190;   p\&#149; &#190;   > 30 63 DD 01 BE 02 00 00 70 5C 95 03 BE 02 00 00 
{261} normal block at 0x000002BE01DD5C50, 16 bytes long.
 Data: <&#240;c&#221; &#190;           > F0 63 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BE01DD6100, 16 bytes long.
 Data: <&#200;c&#221; &#190;           > C8 63 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BE01DD1270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002BE01DD6150, 16 bytes long.
 Data: <&#160;c&#221; &#190;           > A0 63 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BE01DD63A0, 992 bytes long.
 Data: <Pa&#221; &#190;   p &#221; &#190;   > 50 61 DD 01 BE 02 00 00 70 12 DD 01 BE 02 00 00 
{93} normal block at 0x000002BE01DD13F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002BE01DCDC20, 16 bytes long.
 Data: <&#160; &#221; &#190;           > A0 07 DD 01 BE 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002BE01DD07A0, 40 bytes long.
 Data: < &#220;&#220; &#190;   &#240; &#221; &#190;   > 20 DC DC 01 BE 02 00 00 F0 13 DD 01 BE 02 00 00 
{70} normal block at 0x000002BE01DCD770, 16 bytes long.
 Data: < &#234;&#198;&#221;&#247;           > 80 EA C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BE01DCD0E0, 16 bytes long.
 Data: <@&#233;&#198;&#221;&#247;           > 40 E9 C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BE01DCD130, 16 bytes long.
 Data: <&#248;W&#195;&#221;&#247;           > F8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BE01DCD720, 16 bytes long.
 Data: <&#216;W&#195;&#221;&#247;           > D8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BE01DCDEA0, 16 bytes long.
 Data: <P &#195;&#221;&#247;           > 50 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BE01DCD090, 16 bytes long.
 Data: <0 &#195;&#221;&#247;           > 30 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BE01DCD860, 16 bytes long.
 Data: <&#224; &#195;&#221;&#247;           > E0 02 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BE01DCDF90, 16 bytes long.
 Data: <  &#195;&#221;&#247;           > 10 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BE01DCDE50, 16 bytes long.
 Data: <p &#195;&#221;&#247;           > 70 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BE01DCDAE0, 16 bytes long.
 Data: < &#192;&#193;&#221;&#247;           > 18 C0 C1 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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