Task 38644663

Name p38_3_A27_A26_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND7956_0
Workunit 31590080
Created 9 May 2026, 5:21:59 UTC
Sent 9 May 2026, 5:22:03 UTC
Report deadline 14 May 2026, 5:22:03 UTC
Received 9 May 2026, 10:36:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630876
Run time 5 hours 3 min 16 sec
CPU time 5 hours 3 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,378.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.00 MB
Peak swap size 6.93 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:23:09 (17716): wrapper (7.9.26016): starting
01:23:09 (17716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
01:23:10 (17716): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:23:10 (17716): 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\16\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\16\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
06:35:59 (17716): C:/Windows/system32/cmd.exe exited; CPU time 18196.718750
06:35:59 (17716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 309477623 bytes.
Dumping objects ->
{3835277} normal block at 0x000001796F1036A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001796F1032B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001796D3E9E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001796D3EA050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001796D3E9DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001796F0EC880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835189} normal block at 0x000001796D3E8EB0, 8 bytes long.
 Data: <  &#227;ny   > 00 00 E3 6E 79 01 00 00 
{3833963} normal block at 0x000001796D3E9270, 8 bytes long.
 Data: < &#215;<my   > 20 D7 3C 6D 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001796D3D0B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001796D3D22C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001796D3E9220, 16 bytes long.
 Data: < &#168;>my           > 88 A8 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001796D3E91D0, 16 bytes long.
 Data: <`&#168;>my           > 60 A8 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001796D3E4C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001796D3E99F0, 16 bytes long.
 Data: <8&#168;>my           > 38 A8 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001796D3E98B0, 16 bytes long.
 Data: < &#168;>my           > 10 A8 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001796D3E9130, 16 bytes long.
 Data: <&#232;&#167;>my           > E8 A7 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001796D3E90E0, 16 bytes long.
 Data: <&#192;&#167;>my           > C0 A7 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001796D3E9F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001796D3E9090, 16 bytes long.
 Data: <&#248;>>my           > F8 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001796D3E4D30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001796D3E9810, 16 bytes long.
 Data: <&#208;>>my           > D0 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001796D3E93B0, 16 bytes long.
 Data: <&#168;>>my           > A8 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001796D3E99A0, 16 bytes long.
 Data: < >>my           > 80 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001796D3E8F50, 16 bytes long.
 Data: <X>>my           > 58 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001796D3E9360, 16 bytes long.
 Data: <0>>my           > 30 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001796D3E97C0, 16 bytes long.
 Data: < >>my           > 08 3E 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001796D3E48B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001796D3E9770, 16 bytes long.
 Data: <&#224;=>my           > E0 3D 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001796D3E3DE0, 320 bytes long.
 Data: <p&#151;>my   &#176;H>my   > 70 97 3E 6D 79 01 00 00 B0 48 3E 6D 79 01 00 00 
{277} normal block at 0x000001796D3E8E60, 16 bytes long.
 Data: <&#160;&#167;>my           > A0 A7 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001796D3E9590, 16 bytes long.
 Data: <x&#167;>my           > 78 A7 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001796D3E4250, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001796D3E8C30, 16 bytes long.
 Data: <P&#167;>my           > 50 A7 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001796D3E46D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001796D3E8BE0, 16 bytes long.
 Data: < &#166;>my           > 98 A6 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001796D3E8E10, 16 bytes long.
 Data: <p&#166;>my           > 70 A6 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001796D3E8DC0, 16 bytes long.
 Data: <H&#166;>my           > 48 A6 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001796D3E9A40, 16 bytes long.
 Data: < &#166;>my           > 20 A6 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001796D3E9720, 16 bytes long.
 Data: <&#248;&#165;>my           > F8 A5 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001796D3E9B30, 16 bytes long.
 Data: <&#208;&#165;>my           > D0 A5 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001796D3E9040, 16 bytes long.
 Data: <`&#156;>my           > 60 9C 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001796D3E9C60, 40 bytes long.
 Data: <@ >my    &#200; oy   > 40 90 3E 6D 79 01 00 00 80 C8 0E 6F 79 01 00 00 
{263} normal block at 0x000001796D3E9180, 16 bytes long.
 Data: <&#176;&#165;>my           > B0 A5 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001796D3E96D0, 16 bytes long.
 Data: < &#165;>my           > 88 A5 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001796D3E4490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001796D3E92C0, 16 bytes long.
 Data: <`&#165;>my           > 60 A5 3E 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001796D3EA560, 992 bytes long.
 Data: <&#192;&#146;>my    D>my   > C0 92 3E 6D 79 01 00 00 90 44 3E 6D 79 01 00 00 
{95} normal block at 0x000001796D3E5030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001796D3E9400, 16 bytes long.
 Data: <`(=my           > 60 28 3D 6D 79 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001796D3D2860, 40 bytes long.
 Data: < &#148;>my   0P>my   > 00 94 3E 6D 79 01 00 00 30 50 3E 6D 79 01 00 00 
{72} normal block at 0x000001796D3DD800, 16 bytes long.
 Data: < &#234;B &#247;           > 80 EA 42 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001796D3DD170, 16 bytes long.
 Data: <@&#233;B &#247;           > 40 E9 42 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001796D3DDC10, 16 bytes long.
 Data: <&#248;W? &#247;           > F8 57 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001796D3DDFD0, 16 bytes long.
 Data: <&#216;W? &#247;           > D8 57 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001796D3DD760, 16 bytes long.
 Data: <P ? &#247;           > 50 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001796D3DD990, 16 bytes long.
 Data: <0 ? &#247;           > 30 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001796D3DDE40, 16 bytes long.
 Data: <&#224; ? &#247;           > E0 02 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001796D3DD710, 16 bytes long.
 Data: <  ? &#247;           > 10 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001796D3DD940, 16 bytes long.
 Data: <p ? &#247;           > 70 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001796D3DDD00, 16 bytes long.
 Data: < &#192;= &#247;           > 18 C0 3D 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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