Task 38628991

Name PTP1B_A04_A18_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND2393_0
Workunit 31578549
Created 25 Apr 2026, 0:04:56 UTC
Sent 25 Apr 2026, 0:04:59 UTC
Report deadline 30 Apr 2026, 0:04:59 UTC
Received 25 Apr 2026, 3:51:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 3 hours 43 min 46 sec
CPU time 3 hours 31 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.56 MB
Peak swap size 11.33 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:08:33 (20620): wrapper (7.9.26016): starting
18:08:33 (20620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A18_0.pdb
QB_A04_A18_0.xml
QB_A04_A18.inpcrd
QB_A04_A18_input.yaml
QB_A04_A18.pdb
QB_A04_A18.prmtop
QB_A04_A18_sys.xml
run.bat
run.sh
18:08:34 (20620): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:34 (20620): 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
21:51:25 (20620): C:/Windows/system32/cmd.exe exited; CPU time 12676.781250
21:51:25 (20620): 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: 285095221 bytes.
Dumping objects ->
{3835258} normal block at 0x0000023AEFE9E950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000023AEFDC5E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000023AEFDC5F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000023AEFDC5DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023AEFDC6040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000023AF1B178C0, 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) : {3835170} normal block at 0x0000023AEFDBE3A0, 8 bytes long.
 Data: <  &#217;&#239;:   > 00 00 D9 EF 3A 02 00 00 
{3833959} normal block at 0x0000023AEFDBEB70, 8 bytes long.
 Data: < &#214;&#218;&#239;:   > 90 D6 DA EF 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023AEFDB0CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023AEFDB19F0, 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 0x0000023AEFDC6C60, 16 bytes long.
 Data: <&#168;t&#220;&#239;:           > A8 74 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023AEFDC6760, 16 bytes long.
 Data: < t&#220;&#239;:           > 80 74 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023AEFDC2030, 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 0x0000023AEFDC6710, 16 bytes long.
 Data: <Xt&#220;&#239;:           > 58 74 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023AEFDC6B20, 16 bytes long.
 Data: <0t&#220;&#239;:           > 30 74 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023AEFDC6300, 16 bytes long.
 Data: < t&#220;&#239;:           > 08 74 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023AEFDC62B0, 16 bytes long.
 Data: <&#224;s&#220;&#239;:           > E0 73 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023AEFDC5E10, 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 0x0000023AEFDC6AD0, 16 bytes long.
 Data: < (&#219;&#239;:           > 88 28 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023AEFDC1C70, 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 0x0000023AEFDC6530, 16 bytes long.
 Data: <`(&#219;&#239;:           > 60 28 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023AEFDC6800, 16 bytes long.
 Data: <8(&#219;&#239;:           > 38 28 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023AEFDC6440, 16 bytes long.
 Data: < (&#219;&#239;:           > 10 28 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023AEFDC69E0, 16 bytes long.
 Data: <&#232;'&#219;&#239;:           > E8 27 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023AEFDC6580, 16 bytes long.
 Data: <&#192;'&#219;&#239;:           > C0 27 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023AEFDC6A80, 16 bytes long.
 Data: < '&#219;&#239;:           > 98 27 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023AEFDC16D0, 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 0x0000023AEFDC6260, 16 bytes long.
 Data: <p'&#219;&#239;:           > 70 27 DB EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023AEFDB2770, 320 bytes long.
 Data: <`b&#220;&#239;:   &#208; &#220;&#239;:   > 60 62 DC EF 3A 02 00 00 D0 16 DC EF 3A 02 00 00 
{275} normal block at 0x0000023AEFDC6B70, 16 bytes long.
 Data: <&#192;s&#220;&#239;:           > C0 73 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023AEFDC6F30, 16 bytes long.
 Data: < s&#220;&#239;:           > 98 73 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023AEFDC1AF0, 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 0x0000023AEFDC63F0, 16 bytes long.
 Data: <ps&#220;&#239;:           > 70 73 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023AEFDC1A90, 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 0x0000023AEFDC6BC0, 16 bytes long.
 Data: <&#184;r&#220;&#239;:           > B8 72 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023AEFDC6A30, 16 bytes long.
 Data: < r&#220;&#239;:           > 90 72 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023AEFDC6210, 16 bytes long.
 Data: <hr&#220;&#239;:           > 68 72 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023AEFDC6EE0, 16 bytes long.
 Data: <@r&#220;&#239;:           > 40 72 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023AEFDC61C0, 16 bytes long.
 Data: < r&#220;&#239;:           > 18 72 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023AEFDC6DF0, 16 bytes long.
 Data: <&#240;q&#220;&#239;:           > F0 71 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023AEFDC6F80, 16 bytes long.
 Data: <&#240;^&#220;&#239;:           > F0 5E DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023AEFDC5EF0, 40 bytes long.
 Data: < o&#220;&#239;:   &#192;x&#177;&#241;:   > 80 6F DC EF 3A 02 00 00 C0 78 B1 F1 3A 02 00 00 
{261} normal block at 0x0000023AEFDC6DA0, 16 bytes long.
 Data: <&#208;q&#220;&#239;:           > D0 71 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023AEFDC7020, 16 bytes long.
 Data: <&#168;q&#220;&#239;:           > A8 71 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023AEFDC2450, 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 0x0000023AEFDC6C10, 16 bytes long.
 Data: < q&#220;&#239;:           > 80 71 DC EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023AEFDC7180, 992 bytes long.
 Data: < l&#220;&#239;:   P$&#220;&#239;:   > 10 6C DC EF 3A 02 00 00 50 24 DC EF 3A 02 00 00 
{93} normal block at 0x0000023AEFDC1F70, 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 0x0000023AEFDBDFE0, 16 bytes long.
 Data: <`&#237;&#218;&#239;:           > 60 ED DA EF 3A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023AEFDAED60, 40 bytes long.
 Data: <&#224;&#223;&#219;&#239;:   p &#220;&#239;:   > E0 DF DB EF 3A 02 00 00 70 1F DC EF 3A 02 00 00 
{70} normal block at 0x0000023AEFDBE350, 16 bytes long.
 Data: < &#234;&#231;"&#247;           > 80 EA E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023AEFDBDE00, 16 bytes long.
 Data: <@&#233;&#231;"&#247;           > 40 E9 E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023AEFDBE210, 16 bytes long.
 Data: <&#248;W&#228;"&#247;           > F8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023AEFDBECB0, 16 bytes long.
 Data: <&#216;W&#228;"&#247;           > D8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023AEFDBE9E0, 16 bytes long.
 Data: <P &#228;"&#247;           > 50 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023AEFDBDF90, 16 bytes long.
 Data: <0 &#228;"&#247;           > 30 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023AEFDBE530, 16 bytes long.
 Data: <&#224; &#228;"&#247;           > E0 02 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023AEFDBDEA0, 16 bytes long.
 Data: <  &#228;"&#247;           > 10 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023AEFDBE0D0, 16 bytes long.
 Data: <p &#228;"&#247;           > 70 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023AEFDBEA30, 16 bytes long.
 Data: < &#192;&#226;"&#247;           > 18 C0 E2 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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