Task 38619722

Name p38_2_A04_A01_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND0056_0
Workunit 31571045
Created 19 Apr 2026, 1:01:44 UTC
Sent 19 Apr 2026, 1:01:51 UTC
Report deadline 24 Apr 2026, 1:01:51 UTC
Received 19 Apr 2026, 6:46:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652138
Run time 5 hours 36 min 9 sec
CPU time 5 hours 28 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,071.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 611.58 MB
Peak swap size 11.41 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:10:25 (31904): wrapper (7.9.26016): starting
10:10:25 (31904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
10:10:26 (31904): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:10:26 (31904): 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 'F:\BOINC\BOINC_Data\slots\27\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 'F:\BOINC\BOINC_Data\slots\27\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
15:45:56 (31904): C:/Windows/system32/cmd.exe exited; CPU time 19705.359375
15:45:56 (31904): 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: 383412655 bytes.
Dumping objects ->
{3835339} normal block at 0x0000020792440000, 48 bytes long.
 Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835328} normal block at 0x00000207903C7D60, 48 bytes long.
 Data: <HOME=F:\BOINC\BO> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835317} normal block at 0x00000207903C7E40, 48 bytes long.
 Data: <TMP=F:\BOINC\BOI> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 49 
{3835306} normal block at 0x00000207903C7CF0, 48 bytes long.
 Data: <TEMP=F:\BOINC\BO> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835295} normal block at 0x00000207903C80E0, 48 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835264} normal block at 0x000002079248B610, 64 bytes long.
 Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
..\api\boinc_api.cpp(309) : {3835251} normal block at 0x00000207903BE170, 8 bytes long.
 Data: <  5     > 00 00 35 90 07 02 00 00 
{3834041} normal block at 0x00000207903BDA90, 8 bytes long.
 Data: <@ Q     > 40 85 51 92 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000207903B43E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207903B6380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000207903C9970, 16 bytes long.
 Data: <&#168; <             > A8 9D 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207903C9560, 16 bytes long.
 Data: <  <             > 80 9D 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207903C3E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000207903C91A0, 16 bytes long.
 Data: <X <             > 58 9D 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207903C9100, 16 bytes long.
 Data: <0 <             > 30 9D 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207903C96A0, 16 bytes long.
 Data: <  <             > 08 9D 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207903C9060, 16 bytes long.
 Data: <  <             > E0 9C 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207903C7F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000207903C9A10, 16 bytes long.
 Data: < 4;             > 98 34 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207903C3FA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000207903C90B0, 16 bytes long.
 Data: <p4;             > 70 34 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207903C9790, 16 bytes long.
 Data: <H4;             > 48 34 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207903C8F70, 16 bytes long.
 Data: < 4;             > 20 34 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207903C8ED0, 16 bytes long.
 Data: < 3;             > F8 33 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207903C8D40, 16 bytes long.
 Data: <&#208;3;             > D0 33 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207903C9650, 16 bytes long.
 Data: <&#168;3;             > A8 33 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207903C4120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000207903C8E80, 16 bytes long.
 Data: < 3;             > 80 33 3B 90 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207903B3380, 320 bytes long.
 Data: <  <      A<     > 80 8E 3C 90 07 02 00 00 20 41 3C 90 07 02 00 00 
{272} normal block at 0x00000207903C8CF0, 16 bytes long.
 Data: <&#192; <             > C0 9C 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207903C97E0, 16 bytes long.
 Data: <  <             > 98 9C 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207903C4600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000207903C9150, 16 bytes long.
 Data: <p <             > 70 9C 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207903C40C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000207903C8E30, 16 bytes long.
 Data: <&#184; <             > B8 9B 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207903C94C0, 16 bytes long.
 Data: <  <             > 90 9B 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207903C9240, 16 bytes long.
 Data: <h <             > 68 9B 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207903C91F0, 16 bytes long.
 Data: <@ <             > 40 9B 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207903C8CA0, 16 bytes long.
 Data: <  <             > 18 9B 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207903C98D0, 16 bytes long.
 Data: <  <             > F0 9A 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207903C8C50, 16 bytes long.
 Data: <  <             > 80 83 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207903C8380, 40 bytes long.
 Data: <P <      &#182;H     > 50 8C 3C 90 07 02 00 00 10 B6 48 92 07 02 00 00 
{258} normal block at 0x00000207903C9510, 16 bytes long.
 Data: <&#208; <             > D0 9A 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000207903C9600, 16 bytes long.
 Data: <&#168; <             > A8 9A 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207903C3D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000207903C8D90, 16 bytes long.
 Data: <  <             > 80 9A 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000207903C9A80, 992 bytes long.
 Data: <  <     `=<     > 90 8D 3C 90 07 02 00 00 60 3D 3C 90 07 02 00 00 
{90} normal block at 0x00000207903C45A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000207903BE030, 16 bytes long.
 Data: <  <             > A0 82 3C 90 07 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000207903C82A0, 40 bytes long.
 Data: <0 ;      E<     > 30 E0 3B 90 07 02 00 00 A0 45 3C 90 07 02 00 00 
{65} normal block at 0x00000207903BD3B0, 16 bytes long.
 Data: <   &#219;            > 80 EA 1D DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207903BDFE0, 16 bytes long.
 Data: <@  &#219;            > 40 E9 1D DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207903BE080, 16 bytes long.
 Data: < W &#219;            > F8 57 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207903BD360, 16 bytes long.
 Data: <&#216;W &#219;            > D8 57 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207903BE210, 16 bytes long.
 Data: <P  &#219;            > 50 04 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207903BDC20, 16 bytes long.
 Data: <0  &#219;            > 30 04 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000207903BDD10, 16 bytes long.
 Data: <   &#219;            > E0 02 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000207903BD310, 16 bytes long.
 Data: <   &#219;            > 10 04 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000207903BD450, 16 bytes long.
 Data: <p  &#219;            > 70 04 1A DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000207903BD400, 16 bytes long.
 Data: < &#192; &#219;            > 18 C0 18 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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