Task 38640786

Name p38_3_A27_A22_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND5614_0
Workunit 31588089
Created 1 May 2026, 22:04:03 UTC
Sent 1 May 2026, 22:04:05 UTC
Report deadline 6 May 2026, 22:04:05 UTC
Received 3 May 2026, 14:49:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 10 hours 38 min 8 sec
CPU time 9 hours 27 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.09 MB
Peak swap size 2.23 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:12:58 (8096): wrapper (7.9.26016): starting
22:12:59 (8096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
22:13:02 (8096): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:13:02 (8096): 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\4\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\4\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
08:48:27 (8096): C:/Windows/system32/cmd.exe exited; CPU time 34045.156250
08:48:27 (8096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 384555483 bytes.
Dumping objects ->
{3835252} normal block at 0x000001FBC7B34F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001FBC7B34F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001FBC7B34BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000001FBC7B35380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001FBC7B34A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000001FBC7A1BC40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001FBC5EB2130, 235 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) : {3835162} normal block at 0x000001FBC5EA6FB0, 8 bytes long.
 Data: <  &#147;&#199;&#251;   > 00 00 93 C7 FB 01 00 00 
{3834555} normal block at 0x000001FBC5EB25F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001FBC5EA66F0, 8 bytes long.
 Data: < "&#242;&#197;&#251;   > 10 22 F2 C5 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FBC5EAFE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBC5E9A980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001FBC5EB0F20, 16 bytes long.
 Data: <86&#235;&#197;&#251;           > 38 36 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FBC5EB1010, 16 bytes long.
 Data: < 6&#235;&#197;&#251;           > 10 36 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FBC5EACC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001FBC5EB0ED0, 16 bytes long.
 Data: <&#232;5&#235;&#197;&#251;           > E8 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FBC5EB1A60, 16 bytes long.
 Data: <&#192;5&#235;&#197;&#251;           > C0 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBC5EB1420, 16 bytes long.
 Data: < 5&#235;&#197;&#251;           > 98 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBC5EB19C0, 16 bytes long.
 Data: <p5&#235;&#197;&#251;           > 70 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBC5EAB230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001FBC5EB1560, 16 bytes long.
 Data: <8&#194;&#234;&#197;&#251;           > 38 C2 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FBC5EACC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001FBC5EB1A10, 16 bytes long.
 Data: < &#194;&#234;&#197;&#251;           > 10 C2 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FBC5EB15B0, 16 bytes long.
 Data: <&#232;&#193;&#234;&#197;&#251;           > E8 C1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBC5EB1880, 16 bytes long.
 Data: <&#192;&#193;&#234;&#197;&#251;           > C0 C1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FBC5EB11A0, 16 bytes long.
 Data: < &#193;&#234;&#197;&#251;           > 98 C1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBC5EB0E80, 16 bytes long.
 Data: <p&#193;&#234;&#197;&#251;           > 70 C1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FBC5EB10B0, 16 bytes long.
 Data: <H&#193;&#234;&#197;&#251;           > 48 C1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FBC5EAC850, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001FBC5EB0E30, 16 bytes long.
 Data: < &#193;&#234;&#197;&#251;           > 20 C1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBC5EAC120, 320 bytes long.
 Data: <0 &#235;&#197;&#251;   P&#200;&#234;&#197;&#251;   > 30 0E EB C5 FB 01 00 00 50 C8 EA C5 FB 01 00 00 
{268} normal block at 0x000001FBC5EB0FC0, 16 bytes long.
 Data: <P5&#235;&#197;&#251;           > 50 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBC5EB1510, 16 bytes long.
 Data: <(5&#235;&#197;&#251;           > 28 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBC5EACF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001FBC5EB1330, 16 bytes long.
 Data: < 5&#235;&#197;&#251;           > 00 35 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBC5EACAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001FBC5EB1970, 16 bytes long.
 Data: <H4&#235;&#197;&#251;           > 48 34 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBC5EB1150, 16 bytes long.
 Data: < 4&#235;&#197;&#251;           > 20 34 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FBC5EB0DE0, 16 bytes long.
 Data: <&#248;3&#235;&#197;&#251;           > F8 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FBC5EB16F0, 16 bytes long.
 Data: <&#208;3&#235;&#197;&#251;           > D0 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FBC5EB0D90, 16 bytes long.
 Data: <&#168;3&#235;&#197;&#251;           > A8 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FBC5EB1C90, 16 bytes long.
 Data: < 3&#235;&#197;&#251;           > 80 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FBC5EB1AB0, 16 bytes long.
 Data: <&#192;&#177;&#234;&#197;&#251;           > C0 B1 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FBC5EAB1C0, 40 bytes long.
 Data: <&#176; &#235;&#197;&#251;   @&#188;&#161;&#199;&#251;   > B0 1A EB C5 FB 01 00 00 40 BC A1 C7 FB 01 00 00 
{254} normal block at 0x000001FBC5EB1830, 16 bytes long.
 Data: <`3&#235;&#197;&#251;           > 60 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FBC5EB17E0, 16 bytes long.
 Data: <83&#235;&#197;&#251;           > 38 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FBC5EAD0F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001FBC5EB1920, 16 bytes long.
 Data: < 3&#235;&#197;&#251;           > 10 33 EB C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FBC5EB3310, 992 bytes long.
 Data: <  &#235;&#197;&#251;   &#240;&#208;&#234;&#197;&#251;   > 20 19 EB C5 FB 01 00 00 F0 D0 EA C5 FB 01 00 00 
{86} normal block at 0x000001FBC5EACFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001FBC5EA64C0, 16 bytes long.
 Data: <`&#180;&#234;&#197;&#251;           > 60 B4 EA C5 FB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001FBC5EAB460, 40 bytes long.
 Data: <&#192;d&#234;&#197;&#251;   &#208;&#207;&#234;&#197;&#251;   > C0 64 EA C5 FB 01 00 00 D0 CF EA C5 FB 01 00 00 
{63} normal block at 0x000001FBC5EA7140, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FBC5EA6420, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FBC5EA6D30, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FBC5EA6CE0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FBC5EA6380, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FBC5EA6C90, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FBC5EA6600, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FBC5EA6880, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FBC5EA70F0, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FBC5EA6C40, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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