Task 38627805

Name PTP1B_A07_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND2294_3
Workunit 31577502
Created 24 Apr 2026, 13:25:11 UTC
Sent 24 Apr 2026, 13:25:27 UTC
Report deadline 29 Apr 2026, 13:25:27 UTC
Received 24 Apr 2026, 18:28:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629115
Run time 5 hours 1 min 59 sec
CPU time 4 hours 41 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 603.87 MB
Peak swap size 2.18 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:26:53 (18616): wrapper (7.9.26016): starting
22:26:53 (18616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A16_0.pdb
QB_A07_A16_0.xml
QB_A07_A16.inpcrd
QB_A07_A16_input.yaml
QB_A07_A16.pdb
QB_A07_A16.prmtop
QB_A07_A16_sys.xml
run.bat
run.sh
22:26:54 (18616): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:26:54 (18616): 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
03:27:54 (18616): C:/Windows/system32/cmd.exe exited; CPU time 16904.953125
03:27:54 (18616): 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: 272840599 bytes.
Dumping objects ->
{3835552} normal block at 0x00000245F5AAC1D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x00000245F5A86910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000245F5A866E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x00000245F5A86D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000245F5A86B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x00000245F796C7B0, 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) : {3835464} normal block at 0x00000245F5A7ECE0, 8 bytes long.
 Data: <  &#165; E   > 00 00 A5 F5 45 02 00 00 
{3834073} normal block at 0x00000245F5A7F5F0, 8 bytes long.
 Data: < &#223;&#166; E   > 10 DF A6 F5 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000245F5A71120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000245F5A72580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000245F5A87470, 16 bytes long.
 Data: <h &#168; E           > 68 81 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000245F5A87920, 16 bytes long.
 Data: <@ &#168; E           > 40 81 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000245F5A81390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000245F5A878D0, 16 bytes long.
 Data: <  &#168; E           > 18 81 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000245F5A87C90, 16 bytes long.
 Data: <  &#168; E           > F0 80 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000245F5A86E80, 16 bytes long.
 Data: <&#200; &#168; E           > C8 80 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000245F5A87B00, 16 bytes long.
 Data: <  &#168; E           > A0 80 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000245F5A86D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000245F5A87BF0, 16 bytes long.
 Data: <&#200;&#188;&#166; E           > C8 BC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000245F5A81570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000245F5A87880, 16 bytes long.
 Data: < &#188;&#166; E           > A0 BC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000245F5A874C0, 16 bytes long.
 Data: <x&#188;&#166; E           > 78 BC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245F5A876F0, 16 bytes long.
 Data: <P&#188;&#166; E           > 50 BC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000245F5A87100, 16 bytes long.
 Data: <(&#188;&#166; E           > 28 BC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000245F5A87830, 16 bytes long.
 Data: < &#188;&#166; E           > 00 BC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000245F5A87C40, 16 bytes long.
 Data: <&#216;&#187;&#166; E           > D8 BB A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000245F5A815D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000245F5A86F20, 16 bytes long.
 Data: <&#176;&#187;&#166; E           > B0 BB A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245F5A6BBB0, 320 bytes long.
 Data: < o&#168; E   &#208; &#168; E   > 20 6F A8 F5 45 02 00 00 D0 15 A8 F5 45 02 00 00 
{280} normal block at 0x00000245F5A877E0, 16 bytes long.
 Data: <  &#168; E           > 80 80 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245F5A876A0, 16 bytes long.
 Data: <X &#168; E           > 58 80 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000245F5A80EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000245F5A87D80, 16 bytes long.
 Data: <0 &#168; E           > 30 80 A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000245F5A80CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000245F5A86ED0, 16 bytes long.
 Data: <x &#168; E           > 78 7F A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000245F5A87A10, 16 bytes long.
 Data: <P &#168; E           > 50 7F A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000245F5A871A0, 16 bytes long.
 Data: <( &#168; E           > 28 7F A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245F5A87650, 16 bytes long.
 Data: <  &#168; E           > 00 7F A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000245F5A870B0, 16 bytes long.
 Data: <&#216;~&#168; E           > D8 7E A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000245F5A87380, 16 bytes long.
 Data: <&#176;~&#168; E           > B0 7E A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000245F5A87DD0, 16 bytes long.
 Data: < l&#168; E           > 20 6C A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245F5A86C20, 40 bytes long.
 Data: <&#208;}&#168; E   &#176;&#199;  E   > D0 7D A8 F5 45 02 00 00 B0 C7 96 F7 45 02 00 00 
{266} normal block at 0x00000245F5A87060, 16 bytes long.
 Data: < ~&#168; E           > 90 7E A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000245F5A87D30, 16 bytes long.
 Data: <h~&#168; E           > 68 7E A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245F5A81450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000245F5A86F70, 16 bytes long.
 Data: <@~&#168; E           > 40 7E A8 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000245F5A87E40, 992 bytes long.
 Data: <po&#168; E   P &#168; E   > 70 6F A8 F5 45 02 00 00 50 14 A8 F5 45 02 00 00 
{98} normal block at 0x00000245F5A818D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000245F5A7F550, 16 bytes long.
 Data: <  &#166; E           > 90 EC A6 F5 45 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000245F5A6EC90, 40 bytes long.
 Data: <P &#167; E   &#208; &#168; E   > 50 F5 A7 F5 45 02 00 00 D0 18 A8 F5 45 02 00 00 
{73} normal block at 0x00000245F5A7EE20, 16 bytes long.
 Data: <  T&#164;            > 80 EA 54 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000245F5A7F4B0, 16 bytes long.
 Data: <@ T&#164;            > 40 E9 54 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000245F5A7F0A0, 16 bytes long.
 Data: < WQ&#164;            > F8 57 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000245F5A7EB00, 16 bytes long.
 Data: <&#216;WQ&#164;            > D8 57 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000245F5A7EAB0, 16 bytes long.
 Data: <P Q&#164;            > 50 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000245F5A7EF10, 16 bytes long.
 Data: <0 Q&#164;            > 30 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000245F5A7E790, 16 bytes long.
 Data: <  Q&#164;            > E0 02 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000245F5A7EFB0, 16 bytes long.
 Data: <  Q&#164;            > 10 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000245F5A7E970, 16 bytes long.
 Data: <p Q&#164;            > 70 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245F5A7F500, 16 bytes long.
 Data: < &#192;O&#164;            > 18 C0 4F A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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