Task 38639132

Name p38_3_A31_A11_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND1982_0
Workunit 31586765
Created 30 Apr 2026, 15:03:36 UTC
Sent 30 Apr 2026, 15:03:44 UTC
Report deadline 5 May 2026, 15:03:44 UTC
Received 1 May 2026, 2:27:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 4 hours 30 min 4 sec
CPU time 4 hours 30 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.42 MB
Peak swap size 12.90 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
00:00:32 (5284): wrapper (7.9.26016): starting
00:00:32 (5284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
00:00:34 (5284): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:00:34 (5284): 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\2\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\2\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
04:24:44 (5284): C:/Windows/system32/cmd.exe exited; CPU time 16204.718750
04:24:44 (5284): 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: 189986583 bytes.
Dumping objects ->
{3835654} normal block at 0x000001FE480B59E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835643} normal block at 0x000001FE480B6380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835632} normal block at 0x000001FE480B6000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835621} normal block at 0x000001FE480B5740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001FE480B57B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835579} normal block at 0x000001FE49D6B240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835568} normal block at 0x000001FE48088570, 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) : {3835564} normal block at 0x000001FE48085EE0, 8 bytes long.
 Data: <  &#174;I&#254;   > 00 00 AE 49 FE 01 00 00 
{3834735} normal block at 0x000001FE48088790, 200 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 0x000001FE480860C0, 8 bytes long.
 Data: <&#176;&#168; H&#254;   > B0 A8 07 48 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FE48091040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE48086E10, 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 0x000001FE48092DF0, 16 bytes long.
 Data: <&#184;3	H&#254;           > B8 33 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE48092FD0, 16 bytes long.
 Data: < 3	H&#254;           > 90 33 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE4808D0A0, 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 0x000001FE48092F80, 16 bytes long.
 Data: <h3	H&#254;           > 68 33 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE48092210, 16 bytes long.
 Data: <@3	H&#254;           > 40 33 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE480923A0, 16 bytes long.
 Data: < 3	H&#254;           > 18 33 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE48092E40, 16 bytes long.
 Data: <&#240;2	H&#254;           > F0 32 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE4808A7B0, 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 0x000001FE48092170, 16 bytes long.
 Data: < &#185; H&#254;           > 18 B9 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE4808CC80, 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 0x000001FE48092670, 16 bytes long.
 Data: <&#240;&#184; H&#254;           > F0 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE48092620, 16 bytes long.
 Data: <&#200;&#184; H&#254;           > C8 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE480928A0, 16 bytes long.
 Data: <&#160;&#184; H&#254;           > A0 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE48092F30, 16 bytes long.
 Data: <x&#184; H&#254;           > 78 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE48092120, 16 bytes long.
 Data: <P&#184; H&#254;           > 50 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE480927B0, 16 bytes long.
 Data: <(&#184; H&#254;           > 28 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE4808D6A0, 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 0x000001FE480925D0, 16 bytes long.
 Data: < &#184; H&#254;           > 00 B8 07 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE4807B800, 320 bytes long.
 Data: <&#208;%	H&#254;   &#160;&#214; H&#254;   > D0 25 09 48 FE 01 00 00 A0 D6 08 48 FE 01 00 00 
{268} normal block at 0x000001FE48092D00, 16 bytes long.
 Data: <&#208;2	H&#254;           > D0 32 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE48092DA0, 16 bytes long.
 Data: <&#168;2	H&#254;           > A8 32 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE4808D520, 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 0x000001FE48092850, 16 bytes long.
 Data: < 2	H&#254;           > 80 32 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE4808CB60, 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 0x000001FE48092CB0, 16 bytes long.
 Data: <&#200;1	H&#254;           > C8 31 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FE48092580, 16 bytes long.
 Data: <&#160;1	H&#254;           > A0 31 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE48092350, 16 bytes long.
 Data: <x1	H&#254;           > 78 31 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE48092940, 16 bytes long.
 Data: <P1	H&#254;           > 50 31 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FE480929E0, 16 bytes long.
 Data: <(1	H&#254;           > 28 31 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FE480924E0, 16 bytes long.
 Data: < 1	H&#254;           > 00 31 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FE48092530, 16 bytes long.
 Data: <`&#173; H&#254;           > 60 AD 08 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FE4808AD60, 40 bytes long.
 Data: <0%	H&#254;   @ &#214;I&#254;   > 30 25 09 48 FE 01 00 00 40 B2 D6 49 FE 01 00 00 
{254} normal block at 0x000001FE48093020, 16 bytes long.
 Data: <&#224;0	H&#254;           > E0 30 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FE48092EE0, 16 bytes long.
 Data: <&#184;0	H&#254;           > B8 30 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FE4808D4C0, 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 0x000001FE480923F0, 16 bytes long.
 Data: < 0	H&#254;           > 90 30 09 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FE48093090, 992 bytes long.
 Data: <&#240;#	H&#254;   &#192;&#212; H&#254;   > F0 23 09 48 FE 01 00 00 C0 D4 08 48 FE 01 00 00 
{86} normal block at 0x000001FE4808D100, 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 0x000001FE48086660, 16 bytes long.
 Data: < &#172; H&#254;           > 80 AC 08 48 FE 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001FE4808AC80, 40 bytes long.
 Data: <`f H&#254;    &#209; H&#254;   > 60 66 08 48 FE 01 00 00 00 D1 08 48 FE 01 00 00 
{63} normal block at 0x000001FE48086840, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FE48086160, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FE48086570, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FE48086070, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FE480859E0, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FE480867F0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FE48085DA0, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FE48085990, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FE48085E40, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FE480867A0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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