Task 38625507

Name PTP1B_A01_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND3348_1
Workunit 31575705
Created 23 Apr 2026, 18:34:19 UTC
Sent 23 Apr 2026, 18:34:20 UTC
Report deadline 28 Apr 2026, 18:34:20 UTC
Received 24 Apr 2026, 0:01:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 32 min 9 sec
CPU time 2 hours 32 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.74 MB
Peak swap size 6.70 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:28:33 (54724): wrapper (7.9.26016): starting
23:28:33 (54724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
23:28:35 (54724): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:28:35 (54724): 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\6\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\6\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
01:59:38 (54724): C:/Windows/system32/cmd.exe exited; CPU time 9129.359375
01:59:38 (54724): 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: 163647145 bytes.
Dumping objects ->
{3835260} normal block at 0x000001D6E6FD6500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001D6E6FD6960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001D6E6FD7300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001D6E6FD6650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001D6E6FD6D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001D6E8B2C240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001D6E8B040C0, 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) : {3835171} normal block at 0x000001D6E6FA76B0, 8 bytes long.
 Data: <  &#248;&#230;&#214;   > 00 00 F8 E6 D6 01 00 00 
{3834557} normal block at 0x000001D6E8B044D0, 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 0x000001D6E6FA6C60, 8 bytes long.
 Data: < &#148;&#195;&#232;&#214;   > 90 94 C3 E8 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D6E6FB1AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D6E6F961B0, 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 0x000001D6E6FB31B0, 16 bytes long.
 Data: <XB&#251;&#230;&#214;           > 58 42 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D6E6FB3200, 16 bytes long.
 Data: <0B&#251;&#230;&#214;           > 30 42 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6E6FABFA0, 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 0x000001D6E6FB3020, 16 bytes long.
 Data: < B&#251;&#230;&#214;           > 08 42 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6E6FB2FD0, 16 bytes long.
 Data: <&#224;A&#251;&#230;&#214;           > E0 41 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6E6FB39D0, 16 bytes long.
 Data: <&#184;A&#251;&#230;&#214;           > B8 41 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6E6FB3980, 16 bytes long.
 Data: < A&#251;&#230;&#214;           > 90 41 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6E6FADB80, 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 0x000001D6E6FB32A0, 16 bytes long.
 Data: <Ha&#249;&#230;&#214;           > 48 61 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D6E6FAC660, 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 0x000001D6E6FB3930, 16 bytes long.
 Data: < a&#249;&#230;&#214;           > 20 61 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6E6FB2F80, 16 bytes long.
 Data: <&#248;`&#249;&#230;&#214;           > F8 60 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6E6FB2DA0, 16 bytes long.
 Data: <&#208;`&#249;&#230;&#214;           > D0 60 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6E6FB3890, 16 bytes long.
 Data: <&#168;`&#249;&#230;&#214;           > A8 60 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6E6FB3840, 16 bytes long.
 Data: < `&#249;&#230;&#214;           > 80 60 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6E6FB37A0, 16 bytes long.
 Data: <X`&#249;&#230;&#214;           > 58 60 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6E6FABE80, 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 0x000001D6E6FB2F30, 16 bytes long.
 Data: <0`&#249;&#230;&#214;           > 30 60 F9 E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D6E6F96030, 320 bytes long.
 Data: <0/&#251;&#230;&#214;    &#190;&#250;&#230;&#214;   > 30 2F FB E6 D6 01 00 00 80 BE FA E6 D6 01 00 00 
{274} normal block at 0x000001D6E6FB3520, 16 bytes long.
 Data: <pA&#251;&#230;&#214;           > 70 41 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6E6FB2C10, 16 bytes long.
 Data: <HA&#251;&#230;&#214;           > 48 41 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6E6FAC540, 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 0x000001D6E6FB3750, 16 bytes long.
 Data: < A&#251;&#230;&#214;           > 20 41 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D6E6FAB9A0, 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 0x000001D6E6FB2C60, 16 bytes long.
 Data: <h@&#251;&#230;&#214;           > 68 40 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6E6FB2EE0, 16 bytes long.
 Data: <@@&#251;&#230;&#214;           > 40 40 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6E6FB3160, 16 bytes long.
 Data: < @&#251;&#230;&#214;           > 18 40 FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6E6FB2CB0, 16 bytes long.
 Data: <&#240;?&#251;&#230;&#214;           > F0 3F FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6E6FB2BC0, 16 bytes long.
 Data: <&#200;?&#251;&#230;&#214;           > C8 3F FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6E6FB2D50, 16 bytes long.
 Data: <&#160;?&#251;&#230;&#214;           > A0 3F FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6E6FB2D00, 16 bytes long.
 Data: < &#223;&#250;&#230;&#214;           > 00 DF FA E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6E6FADF00, 40 bytes long.
 Data: < -&#251;&#230;&#214;   @&#194;&#178;&#232;&#214;   > 00 2D FB E6 D6 01 00 00 40 C2 B2 E8 D6 01 00 00 
{260} normal block at 0x000001D6E6FB34D0, 16 bytes long.
 Data: < ?&#251;&#230;&#214;           > 80 3F FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6E6FB2DF0, 16 bytes long.
 Data: <X?&#251;&#230;&#214;           > 58 3F FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6E6FAC3C0, 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 0x000001D6E6FB37F0, 16 bytes long.
 Data: <0?&#251;&#230;&#214;           > 30 3F FB E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D6E6FB3F30, 992 bytes long.
 Data: <&#240;7&#251;&#230;&#214;   &#192;&#195;&#250;&#230;&#214;   > F0 37 FB E6 D6 01 00 00 C0 C3 FA E6 D6 01 00 00 
{92} normal block at 0x000001D6E6FAC5A0, 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 0x000001D6E6FA7A20, 16 bytes long.
 Data: < &#219;&#250;&#230;&#214;           > 10 DB FA E6 D6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D6E6FADB10, 40 bytes long.
 Data: < z&#250;&#230;&#214;   &#160;&#197;&#250;&#230;&#214;   > 20 7A FA E6 D6 01 00 00 A0 C5 FA E6 D6 01 00 00 
{69} normal block at 0x000001D6E6FA7430, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6E6FA6EE0, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6E6FA73E0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6E6FA6D50, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6E6FA6E90, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6E6FA70C0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6E6FA7930, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6E6FA71B0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6E6FA6E40, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6E6FA78E0, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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