Task 38625633

Name	PTP1B_A20_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND4398_0
Workunit	31575809
Created	23 Apr 2026, 21:23:12 UTC
Sent	23 Apr 2026, 21:23:26 UTC
Report deadline	28 Apr 2026, 21:23:26 UTC
Received	24 Apr 2026, 3:18:38 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	646979
Run time	4 hours 13 min 40 sec
CPU time	3 hours 54 min 27 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	83,077.92 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	681.20 MB
Peak swap size	9.95 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:03:27 (28944): wrapper (7.9.26016): starting
08:03:27 (28944): 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
08:03:28 (28944): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:03:28 (28944): 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
12:16:24 (28944): C:/Windows/system32/cmd.exe exited; CPU time 14067.125000
12:16:24 (28944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 276278009 bytes.
Dumping objects ->
{3835548} normal block at 0x0000022456E49E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x0000022456E495D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000022456E25260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835515} normal block at 0x0000022456E25180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x0000022456E25110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835473} normal block at 0x0000022458ED4880, 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) : {3835460} normal block at 0x0000022456E1D7D0, 8 bytes long.
 Data: <  &#217;V$   > 00 00 D9 56 24 02 00 00 
{3834057} normal block at 0x0000022456E1D550, 8 bytes long.
 Data: <&#176;I X$   > B0 49 F6 58 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022456E11900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022456E0F240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022456E25810, 16 bytes long.
 Data: <hi V$           > 68 69 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022456E25EF0, 16 bytes long.
 Data: <@i V$           > 40 69 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022456E21940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022456E260D0, 16 bytes long.
 Data: < i V$           > 18 69 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022456E26490, 16 bytes long.
 Data: < h V$           > F0 68 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022456E25FE0, 16 bytes long.
 Data: <&#200;h V$           > C8 68 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022456E25720, 16 bytes long.
 Data: < h V$           > A0 68 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022456E25420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022456E26440, 16 bytes long.
 Data: <   V$           > 88 16 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022456E20DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022456E257C0, 16 bytes long.
 Data: <`  V$           > 60 16 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022456E259A0, 16 bytes long.
 Data: <8  V$           > 38 16 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022456E25E50, 16 bytes long.
 Data: <   V$           > 10 16 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022456E263F0, 16 bytes long.
 Data: <   V$           > E8 15 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022456E25680, 16 bytes long.
 Data: <&#192;  V$           > C0 15 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022456E263A0, 16 bytes long.
 Data: <   V$           > 98 15 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022456E21280, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x0000022456E25F90, 16 bytes long.
 Data: <p  V$           > 70 15 E1 56 24 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022456E11570, 320 bytes long.
 Data: < _ V$      V$   > 90 5F E2 56 24 02 00 00 80 12 E2 56 24 02 00 00 
{276} normal block at 0x0000022456E265D0, 16 bytes long.
 Data: < h V$           > 80 68 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022456E256D0, 16 bytes long.
 Data: <Xh V$           > 58 68 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022456E20FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022456E25E00, 16 bytes long.
 Data: <0h V$           > 30 68 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022456E20F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022456E25D60, 16 bytes long.
 Data: <xg V$           > 78 67 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022456E26350, 16 bytes long.
 Data: <Pg V$           > 50 67 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022456E25B30, 16 bytes long.
 Data: <(g V$           > 28 67 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022456E26260, 16 bytes long.
 Data: < g V$           > 00 67 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022456E26530, 16 bytes long.
 Data: <&#216;f V$           > D8 66 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022456E25860, 16 bytes long.
 Data: <&#176;f V$           > B0 66 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022456E26580, 16 bytes long.
 Data: < T V$           > 90 54 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022456E25490, 40 bytes long.
 Data: < e V$    H X$   > 80 65 E2 56 24 02 00 00 80 48 ED 58 24 02 00 00 
{262} normal block at 0x0000022456E25770, 16 bytes long.
 Data: < f V$           > 90 66 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022456E258B0, 16 bytes long.
 Data: <hf V$           > 68 66 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022456E212E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022456E25F40, 16 bytes long.
 Data: <@f V$           > 40 66 E2 56 24 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022456E26640, 992 bytes long.
 Data: <@_ V$      V$   > 40 5F E2 56 24 02 00 00 E0 12 E2 56 24 02 00 00 
{94} normal block at 0x0000022456E20E60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022456E1D780, 16 bytes long.
 Data: <@  V$           > 40 E5 E0 56 24 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022456E0E540, 40 bytes long.
 Data: < &#215; V$   `  V$   > 80 D7 E1 56 24 02 00 00 60 0E E2 56 24 02 00 00 
{69} normal block at 0x0000022456E1DC80, 16 bytes long.
 Data: <   &#206;            > 80 EA FA CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022456E1D410, 16 bytes long.
 Data: <@  &#206;            > 40 E9 FA CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022456E1D370, 16 bytes long.
 Data: < W &#206;            > F8 57 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022456E1D5A0, 16 bytes long.
 Data: <&#216;W &#206;            > D8 57 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022456E1DF00, 16 bytes long.
 Data: <P  &#206;            > 50 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022456E1D000, 16 bytes long.
 Data: <0  &#206;            > 30 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022456E1D050, 16 bytes long.
 Data: <   &#206;            > E0 02 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022456E1D6E0, 16 bytes long.
 Data: <   &#206;            > 10 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022456E1D690, 16 bytes long.
 Data: <p  &#206;            > 70 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022456E1D320, 16 bytes long.
 Data: < &#192; &#206;            > 18 C0 F5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>