Task 38620784

Name p38_2_A22_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND2954_0
Workunit 31571894
Created 19 Apr 2026, 12:14:16 UTC
Sent 19 Apr 2026, 12:14:21 UTC
Report deadline 24 Apr 2026, 12:14:21 UTC
Received 20 Apr 2026, 12:30:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 29 min 19 sec
CPU time 3 hours 28 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.67 MB
Peak swap size 6.89 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:57:12 (74816): wrapper (7.9.26016): starting
08:57:12 (74816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
08:57:13 (74816): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:57:13 (74816): 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
12:25:48 (74816): C:/Windows/system32/cmd.exe exited; CPU time 12530.250000
12:25:48 (74816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 337014019 bytes.
Dumping objects ->
{3835628} normal block at 0x000001802EAF8850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001802CEE6030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001802CEE5EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001802CEE5B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001802CEE5CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001802EAA9790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001802EABFA90, 102 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) : {3835539} normal block at 0x000001802CEDEC40, 8 bytes long.
 Data: <  &#232;,    > 00 00 E8 2C 80 01 00 00 
{3834728} normal block at 0x000001802EAC0590, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001802CEDE2E0, 8 bytes long.
 Data: < H&#179;.    > 20 48 B3 2E 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001802CED1540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001802CED2DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001802CEE74F0, 16 bytes long.
 Data: <xy&#238;,            > 78 79 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001802CEE6870, 16 bytes long.
 Data: <Py&#238;,            > 50 79 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001802CEE09E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001802CEE74A0, 16 bytes long.
 Data: <(y&#238;,            > 28 79 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001802CEE7450, 16 bytes long.
 Data: < y&#238;,            > 00 79 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001802CEE6E60, 16 bytes long.
 Data: <&#216;x&#238;,            > D8 78 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001802CEE7360, 16 bytes long.
 Data: <&#176;x&#238;,            > B0 78 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001802CEE5F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001802CEE6820, 16 bytes long.
 Data: <H &#237;,            > 48 10 ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001802CEE0F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001802CEE6E10, 16 bytes long.
 Data: <  &#237;,            > 20 10 ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001802CEE7400, 16 bytes long.
 Data: <&#248; &#237;,            > F8 0F ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001802CEE7090, 16 bytes long.
 Data: <&#208; &#237;,            > D0 0F ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001802CEE6B90, 16 bytes long.
 Data: <&#168; &#237;,            > A8 0F ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001802CEE7130, 16 bytes long.
 Data: <  &#237;,            > 80 0F ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001802CEE6D70, 16 bytes long.
 Data: <X &#237;,            > 58 0F ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001802CEE0860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001802CEE67D0, 16 bytes long.
 Data: <0 &#237;,            > 30 0F ED 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001802CED0F30, 320 bytes long.
 Data: <&#208;g&#238;,    ` &#238;,    > D0 67 EE 2C 80 01 00 00 60 08 EE 2C 80 01 00 00 
{279} normal block at 0x000001802CEE7590, 16 bytes long.
 Data: < x&#238;,            > 90 78 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001802CEE71D0, 16 bytes long.
 Data: <hx&#238;,            > 68 78 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001802CEE0CE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001802CEE7180, 16 bytes long.
 Data: <@x&#238;,            > 40 78 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001802CEE0980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001802CEE6C80, 16 bytes long.
 Data: < w&#238;,            > 88 77 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001802CEE6AA0, 16 bytes long.
 Data: <`w&#238;,            > 60 77 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001802CEE6C30, 16 bytes long.
 Data: <8w&#238;,            > 38 77 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001802CEE6BE0, 16 bytes long.
 Data: < w&#238;,            > 10 77 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001802CEE6CD0, 16 bytes long.
 Data: <&#232;v&#238;,            > E8 76 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001802CEE6730, 16 bytes long.
 Data: <&#192;v&#238;,            > C0 76 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001802CEE6910, 16 bytes long.
 Data: < ]&#238;,            > 90 5D EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001802CEE5D90, 40 bytes long.
 Data: < i&#238;,     &#151;&#170;.    > 10 69 EE 2C 80 01 00 00 90 97 AA 2E 80 01 00 00 
{265} normal block at 0x000001802CEE7310, 16 bytes long.
 Data: <&#160;v&#238;,            > A0 76 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001802CEE7270, 16 bytes long.
 Data: <xv&#238;,            > 78 76 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001802CEE0F20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001802CEE6A00, 16 bytes long.
 Data: <Pv&#238;,            > 50 76 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001802CEE7650, 992 bytes long.
 Data: < j&#238;,      &#238;,    > 00 6A EE 2C 80 01 00 00 20 0F EE 2C 80 01 00 00 
{97} normal block at 0x000001802CEE05C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001802CEDE510, 16 bytes long.
 Data: <`%&#238;,            > 60 25 EE 2C 80 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001802CEE2560, 40 bytes long.
 Data: < &#229;&#237;,    &#192; &#238;,    > 10 E5 ED 2C 80 01 00 00 C0 05 EE 2C 80 01 00 00 
{74} normal block at 0x000001802CEDE650, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001802CEDE8D0, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001802CEDE6F0, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001802CEDDE30, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001802CEDE0B0, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001802CEDE880, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001802CEDDDE0, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001802CEDE970, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001802CEDEC90, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001802CEDE5B0, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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