Task 38624473

Name p38_2_A16_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND2373_0
Workunit 31574848
Created 23 Apr 2026, 1:34:06 UTC
Sent 23 Apr 2026, 1:34:11 UTC
Report deadline 28 Apr 2026, 1:34:11 UTC
Received 23 Apr 2026, 5:45:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 42 min 53 sec
CPU time 3 hours 42 min 53 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 681.23 MB
Peak swap size 6.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:08:18 (31096): wrapper (7.9.26016): starting
04:08:18 (31096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
04:08:19 (31096): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:08:19 (31096): 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
07:44:59 (31096): C:/Windows/system32/cmd.exe exited; CPU time 13373.921875
07:44:59 (31096): 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: 233845589 bytes.
Dumping objects ->
{3835260} normal block at 0x000001FF3C5C6B90, 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 0x000001FF3C5C70D0, 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 0x000001FF3C5C6650, 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 0x000001FF3C5C6FF0, 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 0x000001FF3C5C7220, 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 0x000001FF3E04BEC0, 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 0x000001FF3E023E50, 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 0x000001FF3C596D50, 8 bytes long.
 Data: <  T<&#255;   > 00 00 54 3C FF 01 00 00 
{3834557} normal block at 0x000001FF3E0248E0, 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 0x000001FF3C597020, 8 bytes long.
 Data: < &#148; >&#255;   > 90 94 15 3E FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FF3C5A1AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF3C5861B0, 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 0x000001FF3C5A38E0, 16 bytes long.
 Data: <XBZ<&#255;           > 58 42 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF3C5A3250, 16 bytes long.
 Data: <0BZ<&#255;           > 30 42 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF3C59BE20, 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 0x000001FF3C5A2FD0, 16 bytes long.
 Data: < BZ<&#255;           > 08 42 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF3C5A2C10, 16 bytes long.
 Data: <&#224;AZ<&#255;           > E0 41 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF3C5A37F0, 16 bytes long.
 Data: <&#184;AZ<&#255;           > B8 41 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF3C5A37A0, 16 bytes long.
 Data: < AZ<&#255;           > 90 41 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF3C59DF00, 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 0x000001FF3C5A32A0, 16 bytes long.
 Data: <HaX<&#255;           > 48 61 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF3C59BDC0, 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 0x000001FF3C5A2E40, 16 bytes long.
 Data: < aX<&#255;           > 20 61 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF3C5A3750, 16 bytes long.
 Data: <&#248;`X<&#255;           > F8 60 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF3C5A2BC0, 16 bytes long.
 Data: <&#208;`X<&#255;           > D0 60 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF3C5A2DF0, 16 bytes long.
 Data: <&#168;`X<&#255;           > A8 60 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF3C5A3660, 16 bytes long.
 Data: < `X<&#255;           > 80 60 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF3C5A3610, 16 bytes long.
 Data: <X`X<&#255;           > 58 60 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF3C59BA00, 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 0x000001FF3C5A35C0, 16 bytes long.
 Data: <0`X<&#255;           > 30 60 58 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF3C586030, 320 bytes long.
 Data: <&#192;5Z<&#255;    &#186;Y<&#255;   > C0 35 5A 3C FF 01 00 00 00 BA 59 3C FF 01 00 00 
{274} normal block at 0x000001FF3C5A3570, 16 bytes long.
 Data: <pAZ<&#255;           > 70 41 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF3C5A33E0, 16 bytes long.
 Data: <HAZ<&#255;           > 48 41 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF3C59BB20, 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 0x000001FF3C5A31B0, 16 bytes long.
 Data: < AZ<&#255;           > 20 41 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF3C59BAC0, 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 0x000001FF3C5A2F80, 16 bytes long.
 Data: <h@Z<&#255;           > 68 40 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF3C5A3700, 16 bytes long.
 Data: <@@Z<&#255;           > 40 40 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF3C5A3070, 16 bytes long.
 Data: < @Z<&#255;           > 18 40 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF3C5A30C0, 16 bytes long.
 Data: <&#240;?Z<&#255;           > F0 3F 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF3C5A3390, 16 bytes long.
 Data: <&#200;?Z<&#255;           > C8 3F 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF3C5A3A70, 16 bytes long.
 Data: <&#160;?Z<&#255;           > A0 3F 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF3C5A3520, 16 bytes long.
 Data: <`&#220;Y<&#255;           > 60 DC 59 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF3C59DC60, 40 bytes long.
 Data: < 5Z<&#255;   &#192;&#190; >&#255;   > 20 35 5A 3C FF 01 00 00 C0 BE 04 3E FF 01 00 00 
{260} normal block at 0x000001FF3C5A3200, 16 bytes long.
 Data: < ?Z<&#255;           > 80 3F 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF3C5A34D0, 16 bytes long.
 Data: <X?Z<&#255;           > 58 3F 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF3C59C180, 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 0x000001FF3C5A36B0, 16 bytes long.
 Data: <0?Z<&#255;           > 30 3F 5A 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FF3C5A3F30, 992 bytes long.
 Data: <&#176;6Z<&#255;    &#193;Y<&#255;   > B0 36 5A 3C FF 01 00 00 80 C1 59 3C FF 01 00 00 
{92} normal block at 0x000001FF3C59C3C0, 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 0x000001FF3C596EE0, 16 bytes long.
 Data: <&#176;&#221;Y<&#255;           > B0 DD 59 3C FF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FF3C59DDB0, 40 bytes long.
 Data: <&#224;nY<&#255;   &#192;&#195;Y<&#255;   > E0 6E 59 3C FF 01 00 00 C0 C3 59 3C FF 01 00 00 
{69} normal block at 0x000001FF3C5974D0, 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 0x000001FF3C597480, 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 0x000001FF3C5976B0, 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 0x000001FF3C5979D0, 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 0x000001FF3C597430, 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 0x000001FF3C597980, 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 0x000001FF3C597660, 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 0x000001FF3C597700, 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 0x000001FF3C597A70, 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 0x000001FF3C597070, 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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