Task 38639515

Name p38_3_A30_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND5417_1
Workunit 31586534
Created 30 Apr 2026, 20:38:35 UTC
Sent 30 Apr 2026, 20:38:48 UTC
Report deadline 5 May 2026, 20:38:48 UTC
Received 1 May 2026, 20:36:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 4 hours 51 min 56 sec
CPU time 4 hours 23 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.41 MB
Peak swap size 13.00 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:18:55 (25520): wrapper (7.9.26016): starting
17:18:55 (25520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
17:18:56 (25520): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:18:56 (25520): 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:\Boinc\004\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:\Boinc\004\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
22:35:37 (25520): C:/Windows/system32/cmd.exe exited; CPU time 15810.703125
22:35:37 (25520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 600847005 bytes.
Dumping objects ->
{3835645} normal block at 0x00000262083F4A00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x000002620A286930, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x000002620A2865D0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x000002620A2867B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x000002620A286870, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x00000262083F4990, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x000002620845A010, 140 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) : {3835556} normal block at 0x00000262083ED330, 8 bytes long.
 Data: <  &#137; b   > 00 00 89 08 62 02 00 00 
{3834731} normal block at 0x000002620845A1B0, 140 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 0x00000262083ED1F0, 8 bytes long.
 Data: <p&#215;= b   > 70 D7 3D 08 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000262083E1D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000262083DEB10, 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 0x00000262083F5100, 16 bytes long.
 Data: <Hc? b           > 48 63 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000262083F5CE0, 16 bytes long.
 Data: < c? b           > 20 63 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000262083F07D0, 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 0x00000262083F50B0, 16 bytes long.
 Data: <&#248;b? b           > F8 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000262083F5420, 16 bytes long.
 Data: <&#208;b? b           > D0 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000262083F5060, 16 bytes long.
 Data: <&#168;b? b           > A8 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000262083F53D0, 16 bytes long.
 Data: < b? b           > 80 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000262083F44C0, 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 0x00000262083F5A10, 16 bytes long.
 Data: <( > b           > 28 01 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000262083F0A10, 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 0x00000262083F5240, 16 bytes long.
 Data: <  > b           > 00 01 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000262083F5560, 16 bytes long.
 Data: <&#216; > b           > D8 00 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000262083F5E20, 16 bytes long.
 Data: <&#176; > b           > B0 00 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262083F5330, 16 bytes long.
 Data: <  > b           > 88 00 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000262083F59C0, 16 bytes long.
 Data: <` > b           > 60 00 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000262083F5D80, 16 bytes long.
 Data: <8 > b           > 38 00 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000262083F0C50, 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 0x00000262083F5970, 16 bytes long.
 Data: <  > b           > 10 00 3E 08 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000262083E0010, 320 bytes long.
 Data: <pY? b   P ? b   > 70 59 3F 08 62 02 00 00 50 0C 3F 08 62 02 00 00 
{279} normal block at 0x00000262083F5510, 16 bytes long.
 Data: <`b? b           > 60 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000262083F5C40, 16 bytes long.
 Data: <8b? b           > 38 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262083F1190, 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 0x00000262083F5BA0, 16 bytes long.
 Data: < b? b           > 10 62 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000262083F1010, 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 0x00000262083F5B50, 16 bytes long.
 Data: <Xa? b           > 58 61 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262083F58D0, 16 bytes long.
 Data: <0a? b           > 30 61 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000262083F5FB0, 16 bytes long.
 Data: < a? b           > 08 61 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000262083F5B00, 16 bytes long.
 Data: <&#224;`? b           > E0 60 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000262083F5C90, 16 bytes long.
 Data: <&#184;`? b           > B8 60 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000262083F5BF0, 16 bytes long.
 Data: < `? b           > 90 60 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000262083F5880, 16 bytes long.
 Data: <&#160;E? b           > A0 45 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000262083F45A0, 40 bytes long.
 Data: < X? b    I? b   > 80 58 3F 08 62 02 00 00 90 49 3F 08 62 02 00 00 
{265} normal block at 0x00000262083F5F10, 16 bytes long.
 Data: <p`? b           > 70 60 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262083F56F0, 16 bytes long.
 Data: <H`? b           > 48 60 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000262083F1310, 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 0x00000262083F5920, 16 bytes long.
 Data: < `? b           > 20 60 3F 08 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000262083F6020, 992 bytes long.
 Data: < Y? b     ? b   > 20 59 3F 08 62 02 00 00 10 13 3F 08 62 02 00 00 
{97} normal block at 0x00000262083F0DD0, 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 0x00000262083ED240, 16 bytes long.
 Data: < &#193;= b           > 10 C1 3D 08 62 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000262083DC110, 40 bytes long.
 Data: <@&#210;> b   &#208; ? b   > 40 D2 3E 08 62 02 00 00 D0 0D 3F 08 62 02 00 00 
{74} normal block at 0x00000262083ED100, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000262083ED4C0, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000262083ECED0, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000262083ECCA0, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000262083ECC50, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000262083ECE30, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000262083ECFC0, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000262083ED740, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000262083ECE80, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000262083ED880, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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