Task 38621069

Name p38_2_A32_A23_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND0253_1
Workunit 31571838
Created 19 Apr 2026, 17:02:58 UTC
Sent 19 Apr 2026, 17:03:04 UTC
Report deadline 24 Apr 2026, 17:03:04 UTC
Received 20 Apr 2026, 10:55:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643562
Run time 11 hours 13 min 20 sec
CPU time 11 hours 7 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.97 MB
Peak swap size 6.84 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:07:10 (14608): wrapper (7.9.26016): starting
19:07:10 (14608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
19:07:11 (14608): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:07:11 (14608): 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\0\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\0\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
06:19:35 (14608): C:/Windows/system32/cmd.exe exited; CPU time 40025.609375
06:19:35 (14608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 549239099 bytes.
Dumping objects ->
{3835262} normal block at 0x0000029EA5600CD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000029EA5600F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000029EA5600A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000029EA56003A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000029EA3944A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000029EA5673F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000029EA39A9980, 140 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) : {3835173} normal block at 0x0000029EA393D2C0, 8 bytes long.
 Data: <  &#222;&#163;&#158;   > 00 00 DE A3 9E 02 00 00 
{3834566} normal block at 0x0000029EA39A97E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000029EA393D8B0, 8 bytes long.
 Data: <&#192;5m&#165;&#158;   > C0 35 6D A5 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000029EA3930B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029EA3932090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000029EA3945F00, 16 bytes long.
 Data: <Hg&#148;&#163;&#158;           > 48 67 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000029EA39463B0, 16 bytes long.
 Data: < g&#148;&#163;&#158;           > 20 67 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029EA393F8F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000029EA3945EB0, 16 bytes long.
 Data: <&#248;f&#148;&#163;&#158;           > F8 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029EA3945E60, 16 bytes long.
 Data: <&#208;f&#148;&#163;&#158;           > D0 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029EA3945D70, 16 bytes long.
 Data: <&#168;f&#148;&#163;&#158;           > A8 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029EA3945D20, 16 bytes long.
 Data: < f&#148;&#163;&#158;           > 80 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029EA3944B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000029EA3945BE0, 16 bytes long.
 Data: <  &#147;&#163;&#158;           > 88 08 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029EA393FD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000029EA3945E10, 16 bytes long.
 Data: <` &#147;&#163;&#158;           > 60 08 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029EA3945690, 16 bytes long.
 Data: <8 &#147;&#163;&#158;           > 38 08 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029EA3946360, 16 bytes long.
 Data: <  &#147;&#163;&#158;           > 10 08 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029EA3945CD0, 16 bytes long.
 Data: <&#232; &#147;&#163;&#158;           > E8 07 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029EA3946180, 16 bytes long.
 Data: <&#192; &#147;&#163;&#158;           > C0 07 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029EA3945AA0, 16 bytes long.
 Data: <  &#147;&#163;&#158;           > 98 07 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029EA393FB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000029EA3946130, 16 bytes long.
 Data: <p &#147;&#163;&#158;           > 70 07 93 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029EA3930770, 320 bytes long.
 Data: <0a&#148;&#163;&#158;    &#251;&#147;&#163;&#158;   > 30 61 94 A3 9E 02 00 00 90 FB 93 A3 9E 02 00 00 
{280} normal block at 0x0000029EA3945870, 16 bytes long.
 Data: <`f&#148;&#163;&#158;           > 60 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029EA3946310, 16 bytes long.
 Data: <8f&#148;&#163;&#158;           > 38 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029EA393F590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000029EA39455F0, 16 bytes long.
 Data: < f&#148;&#163;&#158;           > 10 66 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029EA39402B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000029EA3945AF0, 16 bytes long.
 Data: <Xe&#148;&#163;&#158;           > 58 65 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029EA3945DC0, 16 bytes long.
 Data: <0e&#148;&#163;&#158;           > 30 65 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029EA3945820, 16 bytes long.
 Data: < e&#148;&#163;&#158;           > 08 65 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029EA3945B90, 16 bytes long.
 Data: <&#224;d&#148;&#163;&#158;           > E0 64 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029EA3946220, 16 bytes long.
 Data: <&#184;d&#148;&#163;&#158;           > B8 64 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029EA3945B40, 16 bytes long.
 Data: < d&#148;&#163;&#158;           > 90 64 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029EA39457D0, 16 bytes long.
 Data: <&#224;N&#148;&#163;&#158;           > E0 4E 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029EA3944EE0, 40 bytes long.
 Data: <&#208;W&#148;&#163;&#158;    ?g&#165;&#158;   > D0 57 94 A3 9E 02 00 00 80 3F 67 A5 9E 02 00 00 
{266} normal block at 0x0000029EA39462C0, 16 bytes long.
 Data: <pd&#148;&#163;&#158;           > 70 64 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029EA3945C80, 16 bytes long.
 Data: <Hd&#148;&#163;&#158;           > 48 64 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029EA393F830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000029EA3945FF0, 16 bytes long.
 Data: < d&#148;&#163;&#158;           > 20 64 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029EA3946420, 992 bytes long.
 Data: <&#240;_&#148;&#163;&#158;   0&#248;&#147;&#163;&#158;   > F0 5F 94 A3 9E 02 00 00 30 F8 93 A3 9E 02 00 00 
{98} normal block at 0x0000029EA393FB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000029EA393D720, 16 bytes long.
 Data: <&#240;J&#148;&#163;&#158;           > F0 4A 94 A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000029EA3944AF0, 40 bytes long.
 Data: < &#215;&#147;&#163;&#158;   0&#251;&#147;&#163;&#158;   > 20 D7 93 A3 9E 02 00 00 30 FB 93 A3 9E 02 00 00 
{75} normal block at 0x0000029EA393DB30, 16 bytes long.
 Data: < &#234;&#177;`&#247;           > 80 EA B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000029EA393D810, 16 bytes long.
 Data: <@&#233;&#177;`&#247;           > 40 E9 B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029EA393DD60, 16 bytes long.
 Data: <&#248;W&#174;`&#247;           > F8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029EA393D950, 16 bytes long.
 Data: <&#216;W&#174;`&#247;           > D8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029EA393D860, 16 bytes long.
 Data: <P &#174;`&#247;           > 50 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029EA393D400, 16 bytes long.
 Data: <0 &#174;`&#247;           > 30 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029EA393D7C0, 16 bytes long.
 Data: <&#224; &#174;`&#247;           > E0 02 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029EA393DD10, 16 bytes long.
 Data: <  &#174;`&#247;           > 10 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029EA393D310, 16 bytes long.
 Data: <p &#174;`&#247;           > 70 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029EA393DAE0, 16 bytes long.
 Data: < &#192;&#172;`&#247;           > 18 C0 AC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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