Task 38637923

Name PTP1B_A10_A21_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND5093_1
Workunit 31582109
Created 29 Apr 2026, 22:30:53 UTC
Sent 29 Apr 2026, 22:30:59 UTC
Report deadline 4 May 2026, 22:30:59 UTC
Received 30 Apr 2026, 5:35:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 37 min 55 sec
CPU time 2 hours 37 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.84 MB
Peak swap size 12.80 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:57:11 (29936): wrapper (7.9.26016): starting
04:57:11 (29936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
04:57:12 (29936): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:57:12 (29936): 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
07:31:11 (29936): C:/Windows/system32/cmd.exe exited; CPU time 9475.218750
07:31:11 (29936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 162794849 bytes.
Dumping objects ->
{3835226} normal block at 0x0000022BB169DDC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000022BAFA34C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000022BAFA348F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000022BAFA34880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000022BAFA34810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x0000022BB16E8C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835138} normal block at 0x0000022BAFA2CCB0, 8 bytes long.
 Data: <  &#156;&#175;+   > 00 00 9C AF 2B 02 00 00 
{3833951} normal block at 0x0000022BAFA2D570, 8 bytes long.
 Data: <0@&#163;&#175;+   > 30 40 A3 AF 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022BAFA21FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022BAFA1C9A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000022BAFA35D40, 16 bytes long.
 Data: <(f&#163;&#175;+           > 28 66 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BAFA35B60, 16 bytes long.
 Data: < f&#163;&#175;+           > 00 66 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022BAFA2F610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000022BAFA357F0, 16 bytes long.
 Data: <&#216;e&#163;&#175;+           > D8 65 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BAFA35890, 16 bytes long.
 Data: <&#176;e&#163;&#175;+           > B0 65 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022BAFA35B10, 16 bytes long.
 Data: < e&#163;&#175;+           > 88 65 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BAFA35C50, 16 bytes long.
 Data: <`e&#163;&#175;+           > 60 65 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BAFA34D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000022BAFA357A0, 16 bytes long.
 Data: <8  &#175;+           > 38 12 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BAFA2F1F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000022BAFA35C00, 16 bytes long.
 Data: <   &#175;+           > 10 12 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BAFA35F70, 16 bytes long.
 Data: <&#232;  &#175;+           > E8 11 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BAFA35480, 16 bytes long.
 Data: <&#192;  &#175;+           > C0 11 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022BAFA35570, 16 bytes long.
 Data: <   &#175;+           > 98 11 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BAFA356B0, 16 bytes long.
 Data: <p  &#175;+           > 70 11 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BAFA35840, 16 bytes long.
 Data: <H  &#175;+           > 48 11 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BAFA2F9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000022BAFA35A20, 16 bytes long.
 Data: <   &#175;+           > 20 11 A2 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BAFA21120, 320 bytes long.
 Data: < Z&#163;&#175;+   &#208;&#249; &#175;+   > 20 5A A3 AF 2B 02 00 00 D0 F9 A2 AF 2B 02 00 00 
{271} normal block at 0x0000022BAFA36290, 16 bytes long.
 Data: <@e&#163;&#175;+           > 40 65 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BAFA35A70, 16 bytes long.
 Data: < e&#163;&#175;+           > 18 65 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022BAFA2F430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000022BAFA35390, 16 bytes long.
 Data: <&#240;d&#163;&#175;+           > F0 64 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BAFA2FAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000022BAFA35520, 16 bytes long.
 Data: <8d&#163;&#175;+           > 38 64 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BAFA35CF0, 16 bytes long.
 Data: < d&#163;&#175;+           > 10 64 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BAFA355C0, 16 bytes long.
 Data: <&#232;c&#163;&#175;+           > E8 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022BAFA36060, 16 bytes long.
 Data: <&#192;c&#163;&#175;+           > C0 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BAFA35F20, 16 bytes long.
 Data: < c&#163;&#175;+           > 98 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BAFA35AC0, 16 bytes long.
 Data: <pc&#163;&#175;+           > 70 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BAFA35BB0, 16 bytes long.
 Data: <&#208;I&#163;&#175;+           > D0 49 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022BAFA349D0, 40 bytes long.
 Data: <&#176;[&#163;&#175;+    &#140;n&#177;+   > B0 5B A3 AF 2B 02 00 00 80 8C 6E B1 2B 02 00 00 
{257} normal block at 0x0000022BAFA358E0, 16 bytes long.
 Data: <Pc&#163;&#175;+           > 50 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022BAFA36150, 16 bytes long.
 Data: <(c&#163;&#175;+           > 28 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022BAFA2F190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000022BAFA35660, 16 bytes long.
 Data: < c&#163;&#175;+           > 00 63 A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022BAFA36300, 992 bytes long.
 Data: <`V&#163;&#175;+    &#241; &#175;+   > 60 56 A3 AF 2B 02 00 00 90 F1 A2 AF 2B 02 00 00 
{89} normal block at 0x0000022BAFA2FD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000022BAFA2D980, 16 bytes long.
 Data: <&#224;L&#163;&#175;+           > E0 4C A3 AF 2B 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022BAFA34CE0, 40 bytes long.
 Data: < &#217; &#175;+   0&#253; &#175;+   > 80 D9 A2 AF 2B 02 00 00 30 FD A2 AF 2B 02 00 00 
{66} normal block at 0x0000022BAFA2DA20, 16 bytes long.
 Data: < &#234;&#228;]&#247;           > 80 EA E4 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BAFA2DB60, 16 bytes long.
 Data: <@&#233;&#228;]&#247;           > 40 E9 E4 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BAFA2D9D0, 16 bytes long.
 Data: <&#248;W&#225;]&#247;           > F8 57 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BAFA2D3E0, 16 bytes long.
 Data: <&#216;W&#225;]&#247;           > D8 57 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BAFA2D8E0, 16 bytes long.
 Data: <P &#225;]&#247;           > 50 04 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022BAFA2D7A0, 16 bytes long.
 Data: <0 &#225;]&#247;           > 30 04 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022BAFA2D750, 16 bytes long.
 Data: <&#224; &#225;]&#247;           > E0 02 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022BAFA2CDA0, 16 bytes long.
 Data: <  &#225;]&#247;           > 10 04 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022BAFA2D200, 16 bytes long.
 Data: <p &#225;]&#247;           > 70 04 E1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022BAFA2D520, 16 bytes long.
 Data: < &#192;&#223;]&#247;           > 18 C0 DF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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