Task 38626774

Name PTP1B_A10_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND3366_1
Workunit 31575796
Created 24 Apr 2026, 9:52:42 UTC
Sent 24 Apr 2026, 9:52:54 UTC
Report deadline 29 Apr 2026, 9:52:54 UTC
Received 24 Apr 2026, 15:43:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627437
Run time 5 hours 50 min 54 sec
CPU time 5 hours 52 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,908.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 580.11 MB
Peak swap size 12.60 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:54:11 (16140): wrapper (7.9.26016): starting
11:54:11 (16140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
11:54:12 (16140): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:54:12 (16140): 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\25\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\25\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
17:42:58 (16140): C:/Windows/system32/cmd.exe exited; CPU time 21179.734375
17:42:58 (16140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 327751485 bytes.
Dumping objects ->
{3835290} normal block at 0x000002A7DC94D560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x000002A7DAB95290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000002A7DAB951B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x000002A7DAB95220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002A7DAB957D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x000002A7DC996220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002A7DABEC9B0, 141 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) : {3835201} normal block at 0x000002A7DAB8D400, 8 bytes long.
 Data: <   &#219;&#167;   > 00 00 07 DB A7 02 00 00 
{3834572} normal block at 0x000002A7DABED100, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002A7DAB8D130, 8 bytes long.
 Data: <p&#215;&#183;&#218;&#167;   > 70 D7 B7 DA A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A7DAB811A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A7DAB82310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002A7DAB95C50, 16 bytes long.
 Data: <&#200;k&#185;&#218;&#167;           > C8 6B B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A7DAB95C00, 16 bytes long.
 Data: <&#160;k&#185;&#218;&#167;           > A0 6B B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A7DAB90AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002A7DAB95E30, 16 bytes long.
 Data: <xk&#185;&#218;&#167;           > 78 6B B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A7DAB95F70, 16 bytes long.
 Data: <Pk&#185;&#218;&#167;           > 50 6B B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A7DAB964C0, 16 bytes long.
 Data: <(k&#185;&#218;&#167;           > 28 6B B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A7DAB95B10, 16 bytes long.
 Data: < k&#185;&#218;&#167;           > 00 6B B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A7DAB954C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002A7DAB96790, 16 bytes long.
 Data: <&#200;&#242;&#183;&#218;&#167;           > C8 F2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A7DAB918D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002A7DAB95DE0, 16 bytes long.
 Data: <&#160;&#242;&#183;&#218;&#167;           > A0 F2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A7DAB95AC0, 16 bytes long.
 Data: <x&#242;&#183;&#218;&#167;           > 78 F2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A7DAB95BB0, 16 bytes long.
 Data: <P&#242;&#183;&#218;&#167;           > 50 F2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A7DAB958E0, 16 bytes long.
 Data: <(&#242;&#183;&#218;&#167;           > 28 F2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A7DAB95ED0, 16 bytes long.
 Data: < &#242;&#183;&#218;&#167;           > 00 F2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A7DAB95980, 16 bytes long.
 Data: <&#216;&#241;&#183;&#218;&#167;           > D8 F1 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A7DAB915D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002A7DAB95A70, 16 bytes long.
 Data: <&#176;&#241;&#183;&#218;&#167;           > B0 F1 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A7DAB7F1B0, 320 bytes long.
 Data: <pZ&#185;&#218;&#167;   &#208; &#185;&#218;&#167;   > 70 5A B9 DA A7 02 00 00 D0 15 B9 DA A7 02 00 00 
{274} normal block at 0x000002A7DAB966F0, 16 bytes long.
 Data: <&#224;j&#185;&#218;&#167;           > E0 6A B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A7DAB96830, 16 bytes long.
 Data: <&#184;j&#185;&#218;&#167;           > B8 6A B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A7DAB916F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002A7DAB95A20, 16 bytes long.
 Data: < j&#185;&#218;&#167;           > 90 6A B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A7DAB91330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002A7DAB96100, 16 bytes long.
 Data: <&#216;i&#185;&#218;&#167;           > D8 69 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A7DAB959D0, 16 bytes long.
 Data: <&#176;i&#185;&#218;&#167;           > B0 69 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A7DAB96240, 16 bytes long.
 Data: < i&#185;&#218;&#167;           > 88 69 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A7DAB96420, 16 bytes long.
 Data: <`i&#185;&#218;&#167;           > 60 69 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A7DAB95B60, 16 bytes long.
 Data: <8i&#185;&#218;&#167;           > 38 69 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A7DAB96380, 16 bytes long.
 Data: < i&#185;&#218;&#167;           > 10 69 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A7DAB967E0, 16 bytes long.
 Data: < S&#185;&#218;&#167;           > 00 53 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A7DAB95300, 40 bytes long.
 Data: <&#224;g&#185;&#218;&#167;    b &#220;&#167;   > E0 67 B9 DA A7 02 00 00 20 62 99 DC A7 02 00 00 
{260} normal block at 0x000002A7DAB96150, 16 bytes long.
 Data: <&#240;h&#185;&#218;&#167;           > F0 68 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A7DAB96740, 16 bytes long.
 Data: <&#200;h&#185;&#218;&#167;           > C8 68 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A7DAB90BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002A7DAB96470, 16 bytes long.
 Data: <&#160;h&#185;&#218;&#167;           > A0 68 B9 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A7DAB968A0, 992 bytes long.
 Data: <pd&#185;&#218;&#167;   &#176; &#185;&#218;&#167;   > 70 64 B9 DA A7 02 00 00 B0 0B B9 DA A7 02 00 00 
{92} normal block at 0x000002A7DAB91150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002A7DAB8D3B0, 16 bytes long.
 Data: <&#208;&#210;&#183;&#218;&#167;           > D0 D2 B7 DA A7 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002A7DAB7D2D0, 40 bytes long.
 Data: <&#176;&#211;&#184;&#218;&#167;   P &#185;&#218;&#167;   > B0 D3 B8 DA A7 02 00 00 50 11 B9 DA A7 02 00 00 
{69} normal block at 0x000002A7DAB8D360, 16 bytes long.
 Data: < &#234;j&#139;&#247;           > 80 EA 6A 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A7DAB8DC20, 16 bytes long.
 Data: <@&#233;j&#139;&#247;           > 40 E9 6A 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A7DAB8DD60, 16 bytes long.
 Data: <&#248;Wg&#139;&#247;           > F8 57 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A7DAB8D9F0, 16 bytes long.
 Data: <&#216;Wg&#139;&#247;           > D8 57 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A7DAB8D950, 16 bytes long.
 Data: <P g&#139;&#247;           > 50 04 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A7DAB8DEA0, 16 bytes long.
 Data: <0 g&#139;&#247;           > 30 04 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A7DAB8DB80, 16 bytes long.
 Data: <&#224; g&#139;&#247;           > E0 02 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A7DAB8DBD0, 16 bytes long.
 Data: <  g&#139;&#247;           > 10 04 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A7DAB8D310, 16 bytes long.
 Data: <p g&#139;&#247;           > 70 04 67 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A7DAB8DF90, 16 bytes long.
 Data: < &#192;e&#139;&#247;           > 18 C0 65 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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