Task 38630746

Name PTP1B_A11_A21_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND4859_0
Workunit 31579963
Created 25 Apr 2026, 15:56:56 UTC
Sent 25 Apr 2026, 15:57:52 UTC
Report deadline 30 Apr 2026, 15:57:52 UTC
Received 26 Apr 2026, 1:39:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 4 hours 53 min 27 sec
CPU time 4 hours 36 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 612.23 MB
Peak swap size 8.33 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
22:47:21 (24464): wrapper (7.9.26016): starting
22:47:21 (24464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A21_0.pdb
QB_A11_A21_0.xml
QB_A11_A21.inpcrd
QB_A11_A21_input.yaml
QB_A11_A21.pdb
QB_A11_A21.prmtop
QB_A11_A21_sys.xml
run.bat
run.sh
22:47:22 (24464): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:47:22 (24464): 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 'D:\Boinc_data\slots\2\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 'D:\Boinc_data\slots\2\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
03:39:17 (24464): C:/Windows/system32/cmd.exe exited; CPU time 16618.921875
03:39:17 (24464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 367621687 bytes.
Dumping objects ->
{3835307} normal block at 0x0000022E05408DA0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000022E07005DC0, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000022E07004B60, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000022E07004860, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000022E07004980, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000022E05409900, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x0000022E06FCF510, 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) : {3835218} normal block at 0x0000022E053D8780, 8 bytes long.
 Data: <  &#212; .   > 00 00 D4 06 2E 02 00 00 
{3834570} normal block at 0x0000022E06FCEF90, 102 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 0x0000022E053D86E0, 8 bytes long.
 Data: < <  .   > 90 3C 04 07 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022E053E4990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022E053CDAC0, 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 0x0000022E053E61F0, 16 bytes long.
 Data: < j> .           > 88 6A 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022E053E6420, 16 bytes long.
 Data: <`j> .           > 60 6A 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E053DCA20, 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 0x0000022E053E5ED0, 16 bytes long.
 Data: <8j> .           > 38 6A 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022E053E5DE0, 16 bytes long.
 Data: < j> .           > 10 6A 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022E053E6330, 16 bytes long.
 Data: <&#232;i> .           > E8 69 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022E053E5D90, 16 bytes long.
 Data: <&#192;i> .           > C0 69 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022E053DEF30, 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 0x0000022E053E61A0, 16 bytes long.
 Data: <(b< .           > 28 62 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022E053DCAE0, 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 0x0000022E053E62E0, 16 bytes long.
 Data: < b< .           > 00 62 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022E053E6150, 16 bytes long.
 Data: <&#216;a< .           > D8 61 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022E053E5D40, 16 bytes long.
 Data: <&#176;a< .           > B0 61 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022E053E5CA0, 16 bytes long.
 Data: < a< .           > 88 61 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022E053E5C00, 16 bytes long.
 Data: <`a< .           > 60 61 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E053E5B10, 16 bytes long.
 Data: <8a< .           > 38 61 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022E053DCE40, 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 0x0000022E053E5A20, 16 bytes long.
 Data: < a< .           > 10 61 3C 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022E053C6110, 320 bytes long.
 Data: < Z> .   @&#206;= .   > 20 5A 3E 05 2E 02 00 00 40 CE 3D 05 2E 02 00 00 
{274} normal block at 0x0000022E053E5840, 16 bytes long.
 Data: <&#160;i> .           > A0 69 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022E053E6010, 16 bytes long.
 Data: <xi> .           > 78 69 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022E053DCDE0, 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 0x0000022E053E6290, 16 bytes long.
 Data: <Pi> .           > 50 69 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022E053DD1A0, 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 0x0000022E053E65B0, 16 bytes long.
 Data: < h> .           > 98 68 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022E053E59D0, 16 bytes long.
 Data: <ph> .           > 70 68 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E053E5E30, 16 bytes long.
 Data: <Hh> .           > 48 68 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022E053E5BB0, 16 bytes long.
 Data: < h> .           > 20 68 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E053E5B60, 16 bytes long.
 Data: <&#248;g> .           > F8 67 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E053E58E0, 16 bytes long.
 Data: <&#208;g> .           > D0 67 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022E053E57F0, 16 bytes long.
 Data: <&#192;&#238;= .           > C0 EE 3D 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E053DEEC0, 40 bytes long.
 Data: <&#240;W> .     @ .   > F0 57 3E 05 2E 02 00 00 00 99 40 05 2E 02 00 00 
{260} normal block at 0x0000022E053E5AC0, 16 bytes long.
 Data: <&#176;g> .           > B0 67 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022E053E5CF0, 16 bytes long.
 Data: < g> .           > 88 67 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022E053DD2C0, 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 0x0000022E053E66F0, 16 bytes long.
 Data: <`g> .           > 60 67 3E 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022E053E6760, 992 bytes long.
 Data: <&#240;f> .   &#192;&#210;= .   > F0 66 3E 05 2E 02 00 00 C0 D2 3D 05 2E 02 00 00 
{92} normal block at 0x0000022E053DCB40, 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 0x0000022E053D84B0, 16 bytes long.
 Data: < &#237;= .           > 00 ED 3D 05 2E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022E053DED00, 40 bytes long.
 Data: <&#176;&#132;= .   @&#203;= .   > B0 84 3D 05 2E 02 00 00 40 CB 3D 05 2E 02 00 00 
{69} normal block at 0x0000022E053D8000, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022E053D7E70, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022E053D8140, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022E053D7F60, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E053D8230, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E053D8690, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E053D7DD0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022E053D7CE0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022E053D82D0, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022E053D7D80, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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