Task 38623752

Name p38_A08_A01_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND7349_1
Workunit 31574068
Created 21 Apr 2026, 21:45:58 UTC
Sent 21 Apr 2026, 21:46:03 UTC
Report deadline 26 Apr 2026, 21:46:03 UTC
Received 22 Apr 2026, 10:13:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 7 hours 9 min 24 sec
CPU time 6 hours 32 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.54 MB
Peak swap size 12.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:46:06 (4104): wrapper (7.9.26016): starting
21:46:06 (4104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
21:46:07 (4104): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:46:07 (4104): 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
04:54:44 (4104): C:/Windows/system32/cmd.exe exited; CPU time 23529.343750
04:54:44 (4104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 304838657 bytes.
Dumping objects ->
{3835552} normal block at 0x000002010D2F51C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000002010D2F54D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000002010D2F5460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000002010D2F5150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000002010D2F55B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000002010F1546B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002010D2DFF60, 235 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) : {3835463} normal block at 0x000002010D2ED620, 8 bytes long.
 Data: <  &#140;     > 00 00 8C 0D 01 02 00 00 
{3834687} normal block at 0x000002010D2DBCB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000002010D2EDAD0, 8 bytes long.
 Data: <0&#211;-     > 30 D3 2D 0D 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002010D2E0C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002010D2E1E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000002010D2F5020, 16 bytes long.
 Data: <&#184;&#250;.             > B8 FA 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002010D2F4BC0, 16 bytes long.
 Data: < &#250;.             > 90 FA 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002010D2F05F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000002010D2F4CB0, 16 bytes long.
 Data: <h&#250;.             > 68 FA 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002010D2F4670, 16 bytes long.
 Data: <@&#250;.             > 40 FA 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002010D2F44E0, 16 bytes long.
 Data: < &#250;.             > 18 FA 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002010D2F4490, 16 bytes long.
 Data: <&#240;&#249;.             > F0 F9 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002010D2F5380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000002010D2F4F30, 16 bytes long.
 Data: < &#238;-             > 98 EE 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002010D2F07D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000002010D2F4DF0, 16 bytes long.
 Data: <p&#238;-             > 70 EE 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002010D2F4800, 16 bytes long.
 Data: <H&#238;-             > 48 EE 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002010D2F4530, 16 bytes long.
 Data: < &#238;-             > 20 EE 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002010D2F4DA0, 16 bytes long.
 Data: <&#248;&#237;-             > F8 ED 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002010D2F4170, 16 bytes long.
 Data: <&#208;&#237;-             > D0 ED 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002010D2F4A30, 16 bytes long.
 Data: <&#168;&#237;-             > A8 ED 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002010D2F04D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000002010D2F4FD0, 16 bytes long.
 Data: < &#237;-             > 80 ED 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002010D2DED80, 320 bytes long.
 Data: <&#208;O/     &#208; /     > D0 4F 2F 0D 01 02 00 00 D0 04 2F 0D 01 02 00 00 
{265} normal block at 0x000002010D2F4B70, 16 bytes long.
 Data: <&#208;&#249;.             > D0 F9 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002010D2F46C0, 16 bytes long.
 Data: <&#168;&#249;.             > A8 F9 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002010D2F0230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000002010D2F4AD0, 16 bytes long.
 Data: < &#249;.             > 80 F9 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002010D2F0530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000002010D2F4940, 16 bytes long.
 Data: <&#200;&#248;.             > C8 F8 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002010D2F40D0, 16 bytes long.
 Data: <&#160;&#248;.             > A0 F8 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002010D2F47B0, 16 bytes long.
 Data: <x&#248;.             > 78 F8 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002010D2F4C60, 16 bytes long.
 Data: <P&#248;.             > 50 F8 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002010D2F4F80, 16 bytes long.
 Data: <(&#248;.             > 28 F8 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002010D2F4D50, 16 bytes long.
 Data: < &#248;.             > 00 F8 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002010D2F4440, 16 bytes long.
 Data: <&#176;&#172;-             > B0 AC 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002010D2DACB0, 40 bytes long.
 Data: <@D/     &#176;F      > 40 44 2F 0D 01 02 00 00 B0 46 15 0F 01 02 00 00 
{251} normal block at 0x000002010D2F48F0, 16 bytes long.
 Data: <&#224;&#247;.             > E0 F7 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002010D2F43A0, 16 bytes long.
 Data: <&#184;&#247;.             > B8 F7 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002010D2F0710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000002010D2F43F0, 16 bytes long.
 Data: < &#247;.             > 90 F7 2E 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000002010D2EF790, 992 bytes long.
 Data: <&#240;C/       /     > F0 43 2F 0D 01 02 00 00 10 07 2F 0D 01 02 00 00 
{83} normal block at 0x000002010D2F0A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000002010D2EDA80, 16 bytes long.
 Data: < &#184;-             > 80 B8 2D 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002010D2DB880, 40 bytes long.
 Data: < &#218;.       /     > 80 DA 2E 0D 01 02 00 00 10 0A 2F 0D 01 02 00 00 
{60} normal block at 0x000002010D2ED440, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002010D2ECEA0, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002010D2ED210, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002010D2ED1C0, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002010D2ED9E0, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002010D2EDA30, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002010D2ED990, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002010D2ED170, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002010D2ED260, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000002010D2EDBC0, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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