Task 38624682

Name PTP1B_A08_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND7355_0
Workunit 31575029
Created 23 Apr 2026, 8:25:55 UTC
Sent 23 Apr 2026, 8:26:00 UTC
Report deadline 28 Apr 2026, 8:26:00 UTC
Received 23 Apr 2026, 20:49:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 6 hours 1 min 20 sec
CPU time 6 hours 1 min 20 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 582.80 MB
Peak swap size 6.82 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:39:01 (9848): wrapper (7.9.26016): starting
07:39:01 (9848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
07:39:02 (9848): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:39:02 (9848): 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
13:49:13 (9848): C:/Windows/system32/cmd.exe exited; CPU time 21680.437500
13:49:13 (9848): 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: 270385591 bytes.
Dumping objects ->
{3835310} normal block at 0x000001C55E39CA40, 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 0x000001C55C764A00, 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 0x000001C55C764920, 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 0x000001C55C7647D0, 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 0x000001C55C764ED0, 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 0x000001C55E3E72F0, 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 0x000001C55E3FF9B0, 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 0x000001C55C75D090, 8 bytes long.
 Data: <  &#180;\&#197;   > 00 00 B4 5C C5 01 00 00 
{3834573} normal block at 0x000001C55E3FF640, 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 0x000001C55C75DF90, 8 bytes long.
 Data: <&#208;&#214;t\&#197;   > D0 D6 74 5C C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C55C750AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C55C751F20, 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 0x000001C55C765610, 16 bytes long.
 Data: <&#200;fv\&#197;           > C8 66 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C55C766100, 16 bytes long.
 Data: <&#160;fv\&#197;           > A0 66 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C55C7612D0, 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 0x000001C55C765C50, 16 bytes long.
 Data: <xfv\&#197;           > 78 66 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C55C7662E0, 16 bytes long.
 Data: <Pfv\&#197;           > 50 66 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C55C766060, 16 bytes long.
 Data: <(fv\&#197;           > 28 66 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C55C765FC0, 16 bytes long.
 Data: < fv\&#197;           > 00 66 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C55C764D80, 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 0x000001C55C765F70, 16 bytes long.
 Data: <  u\&#197;           > 18 07 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C55C7611B0, 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 0x000001C55C765570, 16 bytes long.
 Data: <&#240; u\&#197;           > F0 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C55C765ED0, 16 bytes long.
 Data: <&#200; u\&#197;           > C8 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C55C765840, 16 bytes long.
 Data: <&#160; u\&#197;           > A0 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C55C766290, 16 bytes long.
 Data: <x u\&#197;           > 78 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C55C7654D0, 16 bytes long.
 Data: <P u\&#197;           > 50 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C55C765480, 16 bytes long.
 Data: <( u\&#197;           > 28 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C55C761090, 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 0x000001C55C765F20, 16 bytes long.
 Data: <  u\&#197;           > 00 06 75 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C55C750600, 320 bytes long.
 Data: < _v\&#197;     v\&#197;   > 20 5F 76 5C C5 01 00 00 90 10 76 5C C5 01 00 00 
{275} normal block at 0x000001C55C765DE0, 16 bytes long.
 Data: <&#224;ev\&#197;           > E0 65 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C55C765E80, 16 bytes long.
 Data: <&#184;ev\&#197;           > B8 65 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C55C760BB0, 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 0x000001C55C7657F0, 16 bytes long.
 Data: < ev\&#197;           > 90 65 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C55C761210, 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 0x000001C55C765CA0, 16 bytes long.
 Data: <&#216;dv\&#197;           > D8 64 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C55C7657A0, 16 bytes long.
 Data: <&#176;dv\&#197;           > B0 64 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C55C765890, 16 bytes long.
 Data: < dv\&#197;           > 88 64 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C55C765D40, 16 bytes long.
 Data: <`dv\&#197;           > 60 64 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C55C766150, 16 bytes long.
 Data: <8dv\&#197;           > 38 64 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C55C765750, 16 bytes long.
 Data: < dv\&#197;           > 10 64 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C55C765B60, 16 bytes long.
 Data: <@Hv\&#197;           > 40 48 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C55C764840, 40 bytes long.
 Data: <`[v\&#197;   &#240;r>^&#197;   > 60 5B 76 5C C5 01 00 00 F0 72 3E 5E C5 01 00 00 
{261} normal block at 0x000001C55C7661A0, 16 bytes long.
 Data: <&#240;cv\&#197;           > F0 63 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C55C765D90, 16 bytes long.
 Data: <&#200;cv\&#197;           > C8 63 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C55C761330, 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 0x000001C55C766240, 16 bytes long.
 Data: <&#160;cv\&#197;           > A0 63 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C55C7663A0, 992 bytes long.
 Data: <@bv\&#197;   0 v\&#197;   > 40 62 76 5C C5 01 00 00 30 13 76 5C C5 01 00 00 
{93} normal block at 0x000001C55C760A30, 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 0x000001C55C75DE50, 16 bytes long.
 Data: <&#160; v\&#197;           > A0 07 76 5C C5 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C55C7607A0, 40 bytes long.
 Data: <P&#222;u\&#197;   0 v\&#197;   > 50 DE 75 5C C5 01 00 00 30 0A 76 5C C5 01 00 00 
{70} normal block at 0x000001C55C75D950, 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 0x000001C55C75DBD0, 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 0x000001C55C75D810, 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 0x000001C55C75DE00, 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 0x000001C55C75D7C0, 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 0x000001C55C75D770, 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 0x000001C55C75DF40, 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 0x000001C55C75DD10, 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 0x000001C55C75DAE0, 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 0x000001C55C75DC20, 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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