Task 38625626

Name PTP1B_A20_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND3724_0
Workunit 31575802
Created 23 Apr 2026, 21:12:27 UTC
Sent 23 Apr 2026, 21:12:31 UTC
Report deadline 28 Apr 2026, 21:12:31 UTC
Received 24 Apr 2026, 15:16:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 7 hours 14 min 57 sec
CPU time 7 hours 14 min 57 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 615.58 MB
Peak swap size 6.88 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:39:41 (11768): wrapper (7.9.26016): starting
00:39:41 (11768): 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
00:39:44 (11768): Library/usr/bin/tar.exe exited; CPU time 0.031250
00:39:44 (11768): 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
08:15:28 (11768): C:/Windows/system32/cmd.exe exited; CPU time 26097.265625
08:15:28 (11768): 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: 325900171 bytes.
Dumping objects ->
{3835310} normal block at 0x0000021D2A98B090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000021D2A964E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000021D2A964D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000021D2A964ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000021D2A964CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000021D2C695A10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000021D2C6AEE90, 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) : {3835221} normal block at 0x0000021D2A95D220, 8 bytes long.
 Data: <  &#221;*    > 00 00 DD 2A 1D 02 00 00 
{3834573} normal block at 0x0000021D2C6AF4C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021D2A95D270, 8 bytes long.
 Data: <&#208;&#214;&#148;*    > D0 D6 94 2A 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021D2A950990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021D2A952550, 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 0x0000021D2A966150, 16 bytes long.
 Data: <&#200;f&#150;*            > C8 66 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D2A966100, 16 bytes long.
 Data: <&#160;f&#150;*            > A0 66 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D2A960F10, 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 0x0000021D2A965CA0, 16 bytes long.
 Data: <xf&#150;*            > 78 66 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D2A965A20, 16 bytes long.
 Data: <Pf&#150;*            > 50 66 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D2A966010, 16 bytes long.
 Data: <(f&#150;*            > 28 66 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D2A965D90, 16 bytes long.
 Data: < f&#150;*            > 00 66 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D2A9648B0, 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 0x0000021D2A9653E0, 16 bytes long.
 Data: <h&#180;&#148;*            > 68 B4 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D2A960AF0, 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 0x0000021D2A965FC0, 16 bytes long.
 Data: <@&#180;&#148;*            > 40 B4 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D2A965660, 16 bytes long.
 Data: < &#180;&#148;*            > 18 B4 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D2A965C50, 16 bytes long.
 Data: <&#240;&#179;&#148;*            > F0 B3 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D2A965F20, 16 bytes long.
 Data: <&#200;&#179;&#148;*            > C8 B3 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D2A965F70, 16 bytes long.
 Data: <&#160;&#179;&#148;*            > A0 B3 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D2A965E80, 16 bytes long.
 Data: <x&#179;&#148;*            > 78 B3 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D2A961510, 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 0x0000021D2A966060, 16 bytes long.
 Data: <P&#179;&#148;*            > 50 B3 94 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D2A94B350, 320 bytes long.
 Data: <``&#150;*      &#150;*    > 60 60 96 2A 1D 02 00 00 10 15 96 2A 1D 02 00 00 
{275} normal block at 0x0000021D2A966290, 16 bytes long.
 Data: <&#224;e&#150;*            > E0 65 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D2A9658E0, 16 bytes long.
 Data: <&#184;e&#150;*            > B8 65 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D2A960D30, 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 0x0000021D2A9656B0, 16 bytes long.
 Data: < e&#150;*            > 90 65 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D2A960A90, 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 0x0000021D2A965C00, 16 bytes long.
 Data: <&#216;d&#150;*            > D8 64 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D2A965CF0, 16 bytes long.
 Data: <&#176;d&#150;*            > B0 64 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D2A966330, 16 bytes long.
 Data: < d&#150;*            > 88 64 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D2A965520, 16 bytes long.
 Data: <`d&#150;*            > 60 64 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D2A965890, 16 bytes long.
 Data: <8d&#150;*            > 38 64 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D2A9661A0, 16 bytes long.
 Data: < d&#150;*            > 10 64 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D2A965DE0, 16 bytes long.
 Data: <&#208;G&#150;*            > D0 47 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D2A9647D0, 40 bytes long.
 Data: <&#224;]&#150;*     Zi,    > E0 5D 96 2A 1D 02 00 00 10 5A 69 2C 1D 02 00 00 
{261} normal block at 0x0000021D2A9655C0, 16 bytes long.
 Data: <&#240;c&#150;*            > F0 63 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D2A965D40, 16 bytes long.
 Data: <&#200;c&#150;*            > C8 63 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D2A960970, 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 0x0000021D2A9654D0, 16 bytes long.
 Data: <&#160;c&#150;*            > A0 63 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021D2A9663A0, 992 bytes long.
 Data: <&#208;T&#150;*    p	&#150;*    > D0 54 96 2A 1D 02 00 00 70 09 96 2A 1D 02 00 00 
{93} normal block at 0x0000021D2A961150, 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 0x0000021D2A95D1D0, 16 bytes long.
 Data: <&#160; &#150;*            > A0 07 96 2A 1D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021D2A9607A0, 40 bytes long.
 Data: <&#208;&#209;&#149;*    P &#150;*    > D0 D1 95 2A 1D 02 00 00 50 11 96 2A 1D 02 00 00 
{70} normal block at 0x0000021D2A95D090, 16 bytes long.
 Data: < &#234;B&#211;&#247;           > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D2A95D360, 16 bytes long.
 Data: <@&#233;B&#211;&#247;           > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D2A95DB80, 16 bytes long.
 Data: <&#248;W?&#211;&#247;           > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D2A95DD60, 16 bytes long.
 Data: <&#216;W?&#211;&#247;           > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D2A95D310, 16 bytes long.
 Data: <P ?&#211;&#247;           > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D2A95D810, 16 bytes long.
 Data: <0 ?&#211;&#247;           > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D2A95DB30, 16 bytes long.
 Data: <&#224; ?&#211;&#247;           > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D2A95DC20, 16 bytes long.
 Data: <  ?&#211;&#247;           > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D2A95DAE0, 16 bytes long.
 Data: <p ?&#211;&#247;           > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D2A95DD10, 16 bytes long.
 Data: < &#192;=&#211;&#247;           > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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