Task 38628916

Name p38_2_A32_A23_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND0985_0
Workunit 31578485
Created 24 Apr 2026, 23:16:28 UTC
Sent 24 Apr 2026, 23:16:40 UTC
Report deadline 29 Apr 2026, 23:16:40 UTC
Received 25 Apr 2026, 2:34:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 3 hours 13 min 16 sec
CPU time 2 hours 59 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.44 MB
Peak swap size 10.07 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:18:50 (3356): wrapper (7.9.26016): starting
08:18:50 (3356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
08:18:51 (3356): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:18:51 (3356): 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\25\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\25\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
11:31:21 (3356): C:/Windows/system32/cmd.exe exited; CPU time 10780.359375
11:31:21 (3356): 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: 187287887 bytes.
Dumping objects ->
{3835581} normal block at 0x000002686DA8DC60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000002686DA8E1A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000002686BA27440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000002686BA27360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000002686BA27280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000002686DAD6400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000002686DAEF240, 100 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) : {3835492} normal block at 0x000002686BA1D9A0, 8 bytes long.
 Data: <   kh   > 00 00 FA 6B 68 02 00 00 
{3834767} normal block at 0x000002686DAEDEE0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000002686BA1E0D0, 8 bytes long.
 Data: <&#176;&#216; kh   > B0 D8 A0 6B 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002686BA11210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002686BA121F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002686BA27E60, 16 bytes long.
 Data: <h &#162;kh           > 68 8A A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002686BA28220, 16 bytes long.
 Data: <@ &#162;kh           > 40 8A A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002686BA21C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002686BA28040, 16 bytes long.
 Data: <  &#162;kh           > 18 8A A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002686BA27C30, 16 bytes long.
 Data: <  &#162;kh           > F0 89 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002686BA27AA0, 16 bytes long.
 Data: <&#200; &#162;kh           > C8 89 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002686BA27A50, 16 bytes long.
 Data: <  &#162;kh           > A0 89 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002686BA27130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002686BA27CD0, 16 bytes long.
 Data: <X	&#161;kh           > 58 09 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002686BA217F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002686BA27FF0, 16 bytes long.
 Data: <0	&#161;kh           > 30 09 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002686BA280E0, 16 bytes long.
 Data: < 	&#161;kh           > 08 09 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002686BA27BE0, 16 bytes long.
 Data: <  &#161;kh           > E0 08 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002686BA27B90, 16 bytes long.
 Data: <&#184; &#161;kh           > B8 08 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002686BA27A00, 16 bytes long.
 Data: <  &#161;kh           > 90 08 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002686BA27F00, 16 bytes long.
 Data: <h &#161;kh           > 68 08 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002686BA21AF0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000002686BA277D0, 16 bytes long.
 Data: <@ &#161;kh           > 40 08 A1 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002686BA10840, 320 bytes long.
 Data: <&#208;w&#162;kh     &#162;kh   > D0 77 A2 6B 68 02 00 00 F0 1A A2 6B 68 02 00 00 
{276} normal block at 0x000002686BA27DC0, 16 bytes long.
 Data: <  &#162;kh           > 80 89 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002686BA27780, 16 bytes long.
 Data: <X &#162;kh           > 58 89 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002686BA21310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002686BA278C0, 16 bytes long.
 Data: <0 &#162;kh           > 30 89 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002686BA21550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002686BA279B0, 16 bytes long.
 Data: <x &#162;kh           > 78 88 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002686BA27870, 16 bytes long.
 Data: <P &#162;kh           > 50 88 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002686BA28680, 16 bytes long.
 Data: <( &#162;kh           > 28 88 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002686BA27C80, 16 bytes long.
 Data: <  &#162;kh           > 00 88 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002686BA28400, 16 bytes long.
 Data: <&#216; &#162;kh           > D8 87 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002686BA286D0, 16 bytes long.
 Data: <&#176; &#162;kh           > B0 87 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002686BA285E0, 16 bytes long.
 Data: <&#176;t&#162;kh           > B0 74 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002686BA274B0, 40 bytes long.
 Data: <  &#162;kh    d&#173;mh   > E0 85 A2 6B 68 02 00 00 00 64 AD 6D 68 02 00 00 
{262} normal block at 0x000002686BA27F50, 16 bytes long.
 Data: <  &#162;kh           > 90 87 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002686BA28630, 16 bytes long.
 Data: <h &#162;kh           > 68 87 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002686BA20F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002686BA27E10, 16 bytes long.
 Data: <@ &#162;kh           > 40 87 A2 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002686BA28740, 992 bytes long.
 Data: < ~&#162;kh   P &#162;kh   > 10 7E A2 6B 68 02 00 00 50 0F A2 6B 68 02 00 00 
{94} normal block at 0x000002686BA21790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002686BA1DC70, 16 bytes long.
 Data: <P&#194; kh           > 50 C2 A0 6B 68 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002686BA0C250, 40 bytes long.
 Data: <p&#220;&#161;kh     &#162;kh   > 70 DC A1 6B 68 02 00 00 90 17 A2 6B 68 02 00 00 
{69} normal block at 0x000002686BA1D860, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002686BA1DB30, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002686BA1E030, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002686BA1DC20, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002686BA1D9F0, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002686BA1E260, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002686BA1DE50, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002686BA1D950, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002686BA1DB80, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002686BA1E2B0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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