Task 38622054

Name p38_2_A05_A24_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND1931_0
Workunit 31572872
Created 20 Apr 2026, 13:18:42 UTC
Sent 20 Apr 2026, 13:18:43 UTC
Report deadline 25 Apr 2026, 13:18:43 UTC
Received 21 Apr 2026, 3:41:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 16 min 29 sec
CPU time 5 hours 16 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.75 MB
Peak swap size 6.87 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:26:16 (12544): wrapper (7.9.26016): starting
00:26:16 (12544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
00:26:18 (12544): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:26:18 (12544): 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\24\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\24\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
05:37:33 (12544): C:/Windows/system32/cmd.exe exited; CPU time 18989.515625
05:37:33 (12544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 236904745 bytes.
Dumping objects ->
{3835326} normal block at 0x000001E5F8634DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001E5F86351B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001E5F8635680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x000001E5F8635840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001E5F8634F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000001E5FA133950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001E5F8609A70, 200 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) : {3835237} normal block at 0x000001E5F8610F80, 8 bytes long.
 Data: <  \&#248;&#229;   > 00 00 5C F8 E5 01 00 00 
{3834587} normal block at 0x000001E5F8608750, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001E5F8611250, 8 bytes long.
 Data: <&#224;vc&#248;&#229;   > E0 76 63 F8 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E5F8611AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5F85FB550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001E5F8606B50, 16 bytes long.
 Data: <&#248;+a&#248;&#229;           > F8 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5F86079B0, 16 bytes long.
 Data: <&#208;+a&#248;&#229;           > D0 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5F860D930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001E5F8607910, 16 bytes long.
 Data: <&#168;+a&#248;&#229;           > A8 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5F8606CE0, 16 bytes long.
 Data: < +a&#248;&#229;           > 80 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5F8606E20, 16 bytes long.
 Data: <X+a&#248;&#229;           > 58 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5F8607050, 16 bytes long.
 Data: <0+a&#248;&#229;           > 30 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5F860BA00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001E5F8607870, 16 bytes long.
 Data: <x\_&#248;&#229;           > 78 5C 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5F860DA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001E5F8607780, 16 bytes long.
 Data: <P\_&#248;&#229;           > 50 5C 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5F8606F10, 16 bytes long.
 Data: <(\_&#248;&#229;           > 28 5C 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E5F8606F60, 16 bytes long.
 Data: < \_&#248;&#229;           > 00 5C 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5F86071E0, 16 bytes long.
 Data: <&#216;[_&#248;&#229;           > D8 5B 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5F8610EE0, 16 bytes long.
 Data: <&#176;[_&#248;&#229;           > B0 5B 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5F8610DF0, 16 bytes long.
 Data: < [_&#248;&#229;           > 88 5B 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5F860DB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001E5F8610DA0, 16 bytes long.
 Data: <`[_&#248;&#229;           > 60 5B 5F F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5F85F5B60, 320 bytes long.
 Data: <&#160; a&#248;&#229;   p&#219;`&#248;&#229;   > A0 0D 61 F8 E5 01 00 00 70 DB 60 F8 E5 01 00 00 
{269} normal block at 0x000001E5F8610C10, 16 bytes long.
 Data: < +a&#248;&#229;           > 10 2B 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5F8610BC0, 16 bytes long.
 Data: <&#232;*a&#248;&#229;           > E8 2A 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5F860D870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001E5F8610D50, 16 bytes long.
 Data: <&#192;*a&#248;&#229;           > C0 2A 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5F860D750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001E5F8611200, 16 bytes long.
 Data: < *a&#248;&#229;           > 08 2A 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5F8610CB0, 16 bytes long.
 Data: <&#224;)a&#248;&#229;           > E0 29 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E5F8610E90, 16 bytes long.
 Data: <&#184;)a&#248;&#229;           > B8 29 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5F8610D00, 16 bytes long.
 Data: < )a&#248;&#229;           > 90 29 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5F8610B70, 16 bytes long.
 Data: <h)a&#248;&#229;           > 68 29 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E5F86111B0, 16 bytes long.
 Data: <@)a&#248;&#229;           > 40 29 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E5F8610C60, 16 bytes long.
 Data: < &#185;`&#248;&#229;           > 90 B9 60 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E5F860B990, 40 bytes long.
 Data: <` a&#248;&#229;   P9 &#250;&#229;   > 60 0C 61 F8 E5 01 00 00 50 39 13 FA E5 01 00 00 
{255} normal block at 0x000001E5F8611070, 16 bytes long.
 Data: < )a&#248;&#229;           > 20 29 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E5F8611110, 16 bytes long.
 Data: <&#248;(a&#248;&#229;           > F8 28 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E5F860D6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001E5F8610B20, 16 bytes long.
 Data: <&#208;(a&#248;&#229;           > D0 28 61 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E5F86128D0, 992 bytes long.
 Data: <  a&#248;&#229;   &#240;&#214;`&#248;&#229;   > 20 0B 61 F8 E5 01 00 00 F0 D6 60 F8 E5 01 00 00 
{87} normal block at 0x000001E5F860CF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001E5F86078C0, 16 bytes long.
 Data: < &#185;`&#248;&#229;           > 20 B9 60 F8 E5 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E5F860B920, 40 bytes long.
 Data: <&#192;x`&#248;&#229;   p&#207;`&#248;&#229;   > C0 78 60 F8 E5 01 00 00 70 CF 60 F8 E5 01 00 00 
{64} normal block at 0x000001E5F8606AB0, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5F8607960, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5F8607410, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E5F86075F0, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E5F86075A0, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E5F8606E70, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E5F8607140, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E5F86070F0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E5F8606C40, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E5F86076E0, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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