Task 38614193

Name p38_A31_A33_r0_5-QUICO_ATM_OpenFF_p38-4-6-RND1606_0
Workunit 31566573
Created 17 Apr 2026, 10:22:03 UTC
Sent 17 Apr 2026, 10:22:11 UTC
Report deadline 22 Apr 2026, 10:22:11 UTC
Received 19 Apr 2026, 0:30:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 11 hours 51 min 19 sec
CPU time 11 hours 21 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.51 MB
Peak swap size 12.76 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:39:31 (49780): wrapper (7.9.26016): starting
21:39:31 (49780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
21:39:32 (49780): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:39:32 (49780): 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\0\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\0\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
09:30:05 (49780): C:/Windows/system32/cmd.exe exited; CPU time 40870.140625
09:30:05 (49780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 632280193 bytes.
Dumping objects ->
{3835580} normal block at 0x000001B834D56420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001B834D56880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001B832C067E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000001B832C06A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001B832C06E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000001B834CFB0D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001B834D0F7F0, 104 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) : {3835491} normal block at 0x000001B832BFE940, 8 bytes long.
 Data: <  &#183;2&#184;   > 00 00 B7 32 B8 01 00 00 
{3834777} normal block at 0x000001B834D10190, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000001B832BFEDF0, 8 bytes long.
 Data: < &#203;&#194;2&#184;   > A0 CB C2 32 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001B832BF1960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B832BF26C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001B832C07BB0, 16 bytes long.
 Data: <h &#192;2&#184;           > 68 82 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B832C07430, 16 bytes long.
 Data: <@ &#192;2&#184;           > 40 82 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B832C01480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001B832C07B60, 16 bytes long.
 Data: <  &#192;2&#184;           > 18 82 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B832C07B10, 16 bytes long.
 Data: <  &#192;2&#184;           > F0 81 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B832C07AC0, 16 bytes long.
 Data: <&#200; &#192;2&#184;           > C8 81 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B832C07A70, 16 bytes long.
 Data: <  &#192;2&#184;           > A0 81 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B832C06B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001B832C071B0, 16 bytes long.
 Data: <&#168;(&#192;2&#184;           > A8 28 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B832C00DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001B832C07A20, 16 bytes long.
 Data: < (&#192;2&#184;           > 80 28 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B832C078E0, 16 bytes long.
 Data: <X(&#192;2&#184;           > 58 28 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B832C070C0, 16 bytes long.
 Data: <0(&#192;2&#184;           > 30 28 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B832C07070, 16 bytes long.
 Data: < (&#192;2&#184;           > 08 28 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B832C07570, 16 bytes long.
 Data: < '&#192;2&#184;           > E0 27 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B832C07890, 16 bytes long.
 Data: <&#184;'&#192;2&#184;           > B8 27 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B832C01000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001B832C06FD0, 16 bytes long.
 Data: < '&#192;2&#184;           > 90 27 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B832C02790, 320 bytes long.
 Data: <&#208;o&#192;2&#184;     &#192;2&#184;   > D0 6F C0 32 B8 01 00 00 00 10 C0 32 B8 01 00 00 
{283} normal block at 0x000001B832C07C50, 16 bytes long.
 Data: <  &#192;2&#184;           > 80 81 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B832C06F80, 16 bytes long.
 Data: <X &#192;2&#184;           > 58 81 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B832C01300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001B832C07ED0, 16 bytes long.
 Data: <0 &#192;2&#184;           > 30 81 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B832C013C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001B832C079D0, 16 bytes long.
 Data: <x &#192;2&#184;           > 78 80 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B832C07480, 16 bytes long.
 Data: <P &#192;2&#184;           > 50 80 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B832C072A0, 16 bytes long.
 Data: <( &#192;2&#184;           > 28 80 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B832C07E80, 16 bytes long.
 Data: <  &#192;2&#184;           > 00 80 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B832C07CF0, 16 bytes long.
 Data: <&#216; &#192;2&#184;           > D8 7F C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B832C077F0, 16 bytes long.
 Data: <&#176; &#192;2&#184;           > B0 7F C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B832C07DE0, 16 bytes long.
 Data: <&#192;h&#192;2&#184;           > C0 68 C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B832C068C0, 40 bytes long.
 Data: < }&#192;2&#184;   &#208;&#176;&#207;4&#184;   > E0 7D C0 32 B8 01 00 00 D0 B0 CF 34 B8 01 00 00 
{269} normal block at 0x000001B832C074D0, 16 bytes long.
 Data: <  &#192;2&#184;           > 90 7F C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B832C07750, 16 bytes long.
 Data: <h &#192;2&#184;           > 68 7F C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B832C011E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001B832C07520, 16 bytes long.
 Data: <@ &#192;2&#184;           > 40 7F C0 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B832C07F40, 992 bytes long.
 Data: < u&#192;2&#184;     &#192;2&#184;   > 20 75 C0 32 B8 01 00 00 E0 11 C0 32 B8 01 00 00 
{101} normal block at 0x000001B832C00E80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001B832BFF160, 16 bytes long.
 Data: <  &#190;2&#184;           > F0 E5 BE 32 B8 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001B832BEE5F0, 40 bytes long.
 Data: <` &#191;2&#184;     &#192;2&#184;   > 60 F1 BF 32 B8 01 00 00 80 0E C0 32 B8 01 00 00 
{76} normal block at 0x000001B832BFEC10, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B832BFECB0, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B832BFF390, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B832BFF480, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B832BFEA80, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B832BFE8F0, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B832BFF2A0, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B832BFE760, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B832BFEB70, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B832BFEAD0, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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