Task 38632085

Name PTP1B_A01_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND4365_0
Workunit 31581054
Created 26 Apr 2026, 7:17:08 UTC
Sent 26 Apr 2026, 7:17:10 UTC
Report deadline 1 May 2026, 7:17:10 UTC
Received 29 Apr 2026, 18:22:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 17 hours 22 min 43 sec
CPU time 17 hours 22 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 542.00 MB
Peak swap size 6.59 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:06:18 (15588): wrapper (7.9.26016): starting
21:06:18 (15588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
21:06:21 (15588): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:21 (15588): 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\12\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\12\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
14:21:32 (15588): C:/Windows/system32/cmd.exe exited; CPU time 62563.734375
14:21:32 (15588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 791963109 bytes.
Dumping objects ->
{3835203} normal block at 0x00000247DB400EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000247DB400D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000247DB4006C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x00000247DB400650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x00000247D981B770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x00000247DB47C670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835117} normal block at 0x00000247DB4DD2D0, 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) : {3835114} normal block at 0x00000247D981ED40, 8 bytes long.
 Data: <  |&#217;G   > 00 00 7C D9 47 02 00 00 
{3834517} normal block at 0x00000247DB4DCF60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x00000247D981F240, 8 bytes long.
 Data: <&#240;&#213;&#132;&#217;G   > F0 D5 84 D9 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x00000247D9820D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000247D9805AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x00000247D98176A0, 16 bytes long.
 Data: <h"&#130;&#217;G           > 68 22 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000247D98172E0, 16 bytes long.
 Data: <@"&#130;&#217;G           > 40 22 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000247D981D300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x00000247D9816F70, 16 bytes long.
 Data: < "&#130;&#217;G           > 18 22 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000247D9817510, 16 bytes long.
 Data: <&#240;!&#130;&#217;G           > F0 21 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000247D9816F20, 16 bytes long.
 Data: <&#200;!&#130;&#217;G           > C8 21 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000247D9816ED0, 16 bytes long.
 Data: <&#160;!&#130;&#217;G           > A0 21 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000247D981B850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x00000247D9817420, 16 bytes long.
 Data: <8Z &#217;G           > 38 5A 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000247D981D4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x00000247D9816CA0, 16 bytes long.
 Data: < Z &#217;G           > 10 5A 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000247D9817470, 16 bytes long.
 Data: <&#232;Y &#217;G           > E8 59 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000247D9817240, 16 bytes long.
 Data: <&#192;Y &#217;G           > C0 59 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000247D98173D0, 16 bytes long.
 Data: < Y &#217;G           > 98 59 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000247D981ECF0, 16 bytes long.
 Data: <pY &#217;G           > 70 59 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000247D981F100, 16 bytes long.
 Data: <HY &#217;G           > 48 59 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000247D981D2A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x00000247D981F420, 16 bytes long.
 Data: < Y &#217;G           > 20 59 80 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000247D9805920, 320 bytes long.
 Data: < &#244; &#217;G   &#160;&#210; &#217;G   > 20 F4 81 D9 47 02 00 00 A0 D2 81 D9 47 02 00 00 
{265} normal block at 0x00000247D981F0B0, 16 bytes long.
 Data: < !&#130;&#217;G           > 80 21 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000247D981EFC0, 16 bytes long.
 Data: <X!&#130;&#217;G           > 58 21 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000247D981D1E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x00000247D981EF70, 16 bytes long.
 Data: <0!&#130;&#217;G           > 30 21 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000247D981D180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x00000247D981EF20, 16 bytes long.
 Data: <x &#130;&#217;G           > 78 20 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000247D981F380, 16 bytes long.
 Data: <P &#130;&#217;G           > 50 20 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000247D981EED0, 16 bytes long.
 Data: <( &#130;&#217;G           > 28 20 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000247D981EE80, 16 bytes long.
 Data: <  &#130;&#217;G           > 00 20 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000247D981F330, 16 bytes long.
 Data: <&#216; &#130;&#217;G           > D8 1F 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000247D981F150, 16 bytes long.
 Data: <&#176; &#130;&#217;G           > B0 1F 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000247D981F060, 16 bytes long.
 Data: <&#224;&#183; &#217;G           > E0 B7 81 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000247D981B7E0, 40 bytes long.
 Data: <`&#240; &#217;G   p&#198;G&#219;G   > 60 F0 81 D9 47 02 00 00 70 C6 47 DB 47 02 00 00 
{251} normal block at 0x00000247D981F1A0, 16 bytes long.
 Data: <  &#130;&#217;G           > 90 1F 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000247D981F2E0, 16 bytes long.
 Data: <h &#130;&#217;G           > 68 1F 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000247D981D120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x00000247D981F290, 16 bytes long.
 Data: <@ &#130;&#217;G           > 40 1F 82 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x00000247D9821F40, 992 bytes long.
 Data: < &#242; &#217;G    &#209; &#217;G   > 90 F2 81 D9 47 02 00 00 20 D1 81 D9 47 02 00 00 
{83} normal block at 0x00000247D981D540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x00000247D9816B10, 16 bytes long.
 Data: < &#186; &#217;G           > 80 BA 81 D9 47 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000247D981BA80, 40 bytes long.
 Data: < k &#217;G   @&#213; &#217;G   > 10 6B 81 D9 47 02 00 00 40 D5 81 D9 47 02 00 00 
{60} normal block at 0x00000247D9817150, 16 bytes long.
 Data: < &#234;&#201;&#217;&#246;           > 80 EA C9 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000247D9816FC0, 16 bytes long.
 Data: <@&#233;&#201;&#217;&#246;           > 40 E9 C9 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000247D98175B0, 16 bytes long.
 Data: <&#248;W&#198;&#217;&#246;           > F8 57 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000247D9816A20, 16 bytes long.
 Data: <&#216;W&#198;&#217;&#246;           > D8 57 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000247D9816980, 16 bytes long.
 Data: <P &#198;&#217;&#246;           > 50 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000247D9816AC0, 16 bytes long.
 Data: <0 &#198;&#217;&#246;           > 30 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000247D9816840, 16 bytes long.
 Data: <&#224; &#198;&#217;&#246;           > E0 02 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000247D9816CF0, 16 bytes long.
 Data: <  &#198;&#217;&#246;           > 10 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000247D9817100, 16 bytes long.
 Data: <p &#198;&#217;&#246;           > 70 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x00000247D9816DE0, 16 bytes long.
 Data: < &#192;&#196;&#217;&#246;           > 18 C0 C4 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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