Task 38631049

Name PTP1B_A04_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND9191_0
Workunit 31580212
Created 25 Apr 2026, 18:55:46 UTC
Sent 25 Apr 2026, 18:55:52 UTC
Report deadline 30 Apr 2026, 18:55:52 UTC
Received 25 Apr 2026, 21:38:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 2 hours 40 min 4 sec
CPU time 2 hours 40 min 4 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 634.11 MB
Peak swap size 9.89 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:57:03 (8040): wrapper (7.9.26016): starting
03:57:03 (8040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
03:57:04 (8040): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:04 (8040): 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\1\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\1\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
06:36:23 (8040): C:/Windows/system32/cmd.exe exited; CPU time 9604.031250
06:36:23 (8040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 152378543 bytes.
Dumping objects ->
{3835581} normal block at 0x000002A4D3D5D510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000002A4D3D5D740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000002A4D3C86BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000002A4D3C86B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000002A4D3C86E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000002A4D5D0CE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000002A4D5D1EAC0, 100 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) : {3835492} normal block at 0x000002A4D3C7EF30, 8 bytes long.
 Data: <  &#193;&#211;&#164;   > 00 00 C1 D3 A4 02 00 00 
{3834767} normal block at 0x000002A4D5D1DC60, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000002A4D3C7FAC0, 8 bytes long.
 Data: <0R&#217;&#213;&#164;   > 30 52 D9 D5 A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A4D3C741F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A4D3C70910, 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 0x000002A4D3C87460, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > 08 86 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A4D3C87D20, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > E0 85 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A4D3C82F90, 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 0x000002A4D3C879B0, 16 bytes long.
 Data: <&#184; &#200;&#211;&#164;           > B8 85 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A4D3C87CD0, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > 90 85 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A4D3C88040, 16 bytes long.
 Data: <h &#200;&#211;&#164;           > 68 85 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A4D3C87C30, 16 bytes long.
 Data: <@ &#200;&#211;&#164;           > 40 85 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A4D3C86F70, 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 0x000002A4D3C87F50, 16 bytes long.
 Data: < 2&#199;&#211;&#164;           > F8 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A4D3C83110, 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 0x000002A4D3C87690, 16 bytes long.
 Data: <&#208;2&#199;&#211;&#164;           > D0 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A4D3C87E10, 16 bytes long.
 Data: <&#168;2&#199;&#211;&#164;           > A8 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A4D3C88220, 16 bytes long.
 Data: < 2&#199;&#211;&#164;           > 80 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A4D3C87C80, 16 bytes long.
 Data: <X2&#199;&#211;&#164;           > 58 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A4D3C873C0, 16 bytes long.
 Data: <02&#199;&#211;&#164;           > 30 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A4D3C87320, 16 bytes long.
 Data: < 2&#199;&#211;&#164;           > 08 32 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A4D3C82E70, 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 0x000002A4D3C87640, 16 bytes long.
 Data: < 1&#199;&#211;&#164;           > E0 31 C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A4D3C731E0, 320 bytes long.
 Data: <@v&#200;&#211;&#164;   p.&#200;&#211;&#164;   > 40 76 C8 D3 A4 02 00 00 70 2E C8 D3 A4 02 00 00 
{276} normal block at 0x000002A4D3C87960, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > 20 85 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A4D3C87500, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > F8 84 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A4D3C83830, 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 0x000002A4D3C87BE0, 16 bytes long.
 Data: <&#208; &#200;&#211;&#164;           > D0 84 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A4D3C82ED0, 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 0x000002A4D3C87A00, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > 18 84 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A4D3C875A0, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > F0 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A4D3C87B90, 16 bytes long.
 Data: <&#200; &#200;&#211;&#164;           > C8 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A4D3C881D0, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > A0 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A4D3C87AF0, 16 bytes long.
 Data: <x &#200;&#211;&#164;           > 78 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A4D3C87B40, 16 bytes long.
 Data: <P &#200;&#211;&#164;           > 50 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A4D3C87FA0, 16 bytes long.
 Data: < o&#200;&#211;&#164;           > 00 6F C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A4D3C86F00, 40 bytes long.
 Data: <  &#200;&#211;&#164;    &#206;&#208;&#213;&#164;   > A0 7F C8 D3 A4 02 00 00 00 CE D0 D5 A4 02 00 00 
{262} normal block at 0x000002A4D3C87410, 16 bytes long.
 Data: <0 &#200;&#211;&#164;           > 30 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A4D3C87780, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > 08 83 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A4D3C835F0, 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 0x000002A4D3C87A50, 16 bytes long.
 Data: <  &#200;&#211;&#164;           > E0 82 C8 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A4D3C882E0, 992 bytes long.
 Data: <Pz&#200;&#211;&#164;    5&#200;&#211;&#164;   > 50 7A C8 D3 A4 02 00 00 F0 35 C8 D3 A4 02 00 00 
{94} normal block at 0x000002A4D3C82F30, 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 0x000002A4D3C7F7F0, 16 bytes long.
 Data: <  &#199;&#211;&#164;           > E0 1B C7 D3 A4 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002A4D3C71BE0, 40 bytes long.
 Data: <  &#199;&#211;&#164;   0/&#200;&#211;&#164;   > F0 F7 C7 D3 A4 02 00 00 30 2F C8 D3 A4 02 00 00 
{69} normal block at 0x000002A4D3C7F0C0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A4D3C7F6B0, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A4D3C7F660, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A4D3C7EEE0, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A4D3C7ED50, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A4D3C7FCA0, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A4D3C7F250, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A4D3C7EFD0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A4D3C7FB60, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A4D3C7F070, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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