Task 38639836

Name p38_3_A08_A20_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND8125_0
Workunit 31587325
Created 1 May 2026, 2:12:05 UTC
Sent 1 May 2026, 2:12:10 UTC
Report deadline 6 May 2026, 2:12:10 UTC
Received 6 May 2026, 16:08:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 16 hours 53 min 7 sec
CPU time 15 hours 5 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,086.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.70 MB
Peak swap size 2.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:27:33 (6676): wrapper (7.9.26016): starting
05:27:33 (6676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
05:27:37 (6676): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:27:37 (6676): 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\1\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\1\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
22:18:11 (6676): C:/Windows/system32/cmd.exe exited; CPU time 54311.437500
22:18:11 (6676): 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: 657229383 bytes.
Dumping objects ->
{3835280} normal block at 0x000001C17E0E1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001C17E0E1100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001C17E0E0FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001C17E0E1480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001C17E0E0ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001C17E244A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001C17C6A2A30, 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) : {3835190} normal block at 0x000001C17C696590, 8 bytes long.
 Data: <  d|&#193;   > 00 00 64 7C C1 01 00 00 
{3834573} normal block at 0x000001C17C6A2900, 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 0x000001C17C696BD0, 8 bytes long.
 Data: <&#224; *~&#193;   > E0 17 2A 7E C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C17C6A0290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C17C688FA0, 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 0x000001C17C6A1370, 16 bytes long.
 Data: < 7j|&#193;           > 98 37 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C17C6A1960, 16 bytes long.
 Data: <p7j|&#193;           > 70 37 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C17C69D690, 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 0x000001C17C6A1280, 16 bytes long.
 Data: <H7j|&#193;           > 48 37 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C17C6A1E10, 16 bytes long.
 Data: < 7j|&#193;           > 20 37 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C17C6A18C0, 16 bytes long.
 Data: <&#248;6j|&#193;           > F8 36 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C17C6A1D70, 16 bytes long.
 Data: <&#208;6j|&#193;           > D0 36 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C17C69CDE0, 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 0x000001C17C6A16E0, 16 bytes long.
 Data: <&#232;&#197;i|&#193;           > E8 C5 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C17C69D030, 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 0x000001C17C6A1D20, 16 bytes long.
 Data: <&#192;&#197;i|&#193;           > C0 C5 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C17C6A1CD0, 16 bytes long.
 Data: < &#197;i|&#193;           > 98 C5 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C17C6A10A0, 16 bytes long.
 Data: <p&#197;i|&#193;           > 70 C5 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C17C6A14B0, 16 bytes long.
 Data: <H&#197;i|&#193;           > 48 C5 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C17C6A1460, 16 bytes long.
 Data: < &#197;i|&#193;           > 20 C5 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C17C6A1870, 16 bytes long.
 Data: <&#248;&#196;i|&#193;           > F8 C4 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C17C69D330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001C17C6A1C80, 16 bytes long.
 Data: <&#208;&#196;i|&#193;           > D0 C4 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C17C69C4D0, 320 bytes long.
 Data: <  j|&#193;   0&#211;i|&#193;   > 80 1C 6A 7C C1 01 00 00 30 D3 69 7C C1 01 00 00 
{268} normal block at 0x000001C17C6A12D0, 16 bytes long.
 Data: <&#176;6j|&#193;           > B0 36 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C17C6A1AA0, 16 bytes long.
 Data: < 6j|&#193;           > 88 36 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C17C69DBD0, 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 0x000001C17C6A11E0, 16 bytes long.
 Data: <`6j|&#193;           > 60 36 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C17C69D510, 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 0x000001C17C6A1230, 16 bytes long.
 Data: <&#168;5j|&#193;           > A8 35 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C17C6A1FF0, 16 bytes long.
 Data: < 5j|&#193;           > 80 35 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C17C6A1690, 16 bytes long.
 Data: <X5j|&#193;           > 58 35 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C17C6A1DC0, 16 bytes long.
 Data: <05j|&#193;           > 30 35 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C17C6A1500, 16 bytes long.
 Data: < 5j|&#193;           > 08 35 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C17C6A1C30, 16 bytes long.
 Data: <&#224;4j|&#193;           > E0 34 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C17C6A13C0, 16 bytes long.
 Data: <&#160;&#200;i|&#193;           > A0 C8 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C17C69C8A0, 40 bytes long.
 Data: <&#192; j|&#193;   @J$~&#193;   > C0 13 6A 7C C1 01 00 00 40 4A 24 7E C1 01 00 00 
{254} normal block at 0x000001C17C6A1320, 16 bytes long.
 Data: <&#192;4j|&#193;           > C0 34 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C17C6A1820, 16 bytes long.
 Data: < 4j|&#193;           > 98 34 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C17C69D990, 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 0x000001C17C6A1190, 16 bytes long.
 Data: <p4j|&#193;           > 70 34 6A 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C17C6A3470, 992 bytes long.
 Data: <  j|&#193;    &#217;i|&#193;   > 90 11 6A 7C C1 01 00 00 90 D9 69 7C C1 01 00 00 
{86} normal block at 0x000001C17C69DE10, 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 0x000001C17C696540, 16 bytes long.
 Data: <&#192;&#206;i|&#193;           > C0 CE 69 7C C1 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C17C69CEC0, 40 bytes long.
 Data: <@ei|&#193;    &#222;i|&#193;   > 40 65 69 7C C1 01 00 00 10 DE 69 7C C1 01 00 00 
{63} normal block at 0x000001C17C696E00, 16 bytes long.
 Data: < &#234;&#240;D&#246;           > 80 EA F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C17C696E50, 16 bytes long.
 Data: <@&#233;&#240;D&#246;           > 40 E9 F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C17C696680, 16 bytes long.
 Data: <&#248;W&#237;D&#246;           > F8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C17C696860, 16 bytes long.
 Data: <&#216;W&#237;D&#246;           > D8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C17C6973A0, 16 bytes long.
 Data: <P &#237;D&#246;           > 50 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C17C6967C0, 16 bytes long.
 Data: <0 &#237;D&#246;           > 30 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C17C696630, 16 bytes long.
 Data: <&#224; &#237;D&#246;           > E0 02 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C17C696770, 16 bytes long.
 Data: <  &#237;D&#246;           > 10 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C17C6973F0, 16 bytes long.
 Data: <p &#237;D&#246;           > 70 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C17C696FE0, 16 bytes long.
 Data: < &#192;&#235;D&#246;           > 18 C0 EB 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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