Task 38615286

Name p38_2_A14_A01_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7690_0
Workunit 31567588
Created 17 Apr 2026, 16:48:17 UTC
Sent 17 Apr 2026, 16:57:17 UTC
Report deadline 22 Apr 2026, 16:57:17 UTC
Received 18 Apr 2026, 11:18:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651254
Run time 5 hours 12 min 45 sec
CPU time 5 hours 12 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,206.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.73 MB
Peak swap size 8.41 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:56:51 (24668): wrapper (7.9.26016): starting
01:56:51 (24668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
01:56:53 (24668): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:56:53 (24668): 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\slots\4\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\slots\4\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
07:17:30 (24668): C:/Windows/system32/cmd.exe exited; CPU time 18765.687500
07:17:30 (24668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 437276363 bytes.
Dumping objects ->
{3835197} normal block at 0x000001B0AE3482D0, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835186} normal block at 0x000001B0B0F71340, 32 bytes long.
 Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835175} normal block at 0x000001B0B0F71F40, 32 bytes long.
 Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835164} normal block at 0x000001B0B0F71820, 32 bytes long.
 Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835153} normal block at 0x000001B0B0F71D00, 32 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835122} normal block at 0x000001B0AE3485E0, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x000001B0AE33CC50, 8 bytes long.
 Data: <  \&#174;&#176;   > 00 00 5C AE B0 01 00 00 
{3833959} normal block at 0x000001B0AE33C660, 8 bytes long.
 Data: < &#230;&#227;&#176;&#176;   > 20 E6 E3 B0 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B0AE333090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B0AE3349A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B0AE3479D0, 16 bytes long.
 Data: <8 4&#174;&#176;           > 38 80 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B0AE347A20, 16 bytes long.
 Data: <  4&#174;&#176;           > 10 80 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B0AE343320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B0AE347980, 16 bytes long.
 Data: <&#232; 4&#174;&#176;           > E8 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0AE347930, 16 bytes long.
 Data: <&#192; 4&#174;&#176;           > C0 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0AE347BB0, 16 bytes long.
 Data: <  4&#174;&#176;           > 98 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0AE347840, 16 bytes long.
 Data: <p 4&#174;&#176;           > 70 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0AE348880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B0AE3477F0, 16 bytes long.
 Data: <&#200;&#254;2&#174;&#176;           > C8 FE 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B0AE343BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B0AE3471B0, 16 bytes long.
 Data: <&#160;&#254;2&#174;&#176;           > A0 FE 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0AE347430, 16 bytes long.
 Data: <x&#254;2&#174;&#176;           > 78 FE 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B0AE347070, 16 bytes long.
 Data: <P&#254;2&#174;&#176;           > 50 FE 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0AE347340, 16 bytes long.
 Data: <(&#254;2&#174;&#176;           > 28 FE 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0AE347CA0, 16 bytes long.
 Data: < &#254;2&#174;&#176;           > 00 FE 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0AE347160, 16 bytes long.
 Data: <&#216;&#253;2&#174;&#176;           > D8 FD 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B0AE343F80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B0AE347750, 16 bytes long.
 Data: <&#176;&#253;2&#174;&#176;           > B0 FD 32 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B0AE32FDB0, 320 bytes long.
 Data: <Pw4&#174;&#176;    ?4&#174;&#176;   > 50 77 34 AE B0 01 00 00 80 3F 34 AE B0 01 00 00 
{275} normal block at 0x000001B0AE347700, 16 bytes long.
 Data: <P 4&#174;&#176;           > 50 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B0AE3476B0, 16 bytes long.
 Data: <( 4&#174;&#176;           > 28 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B0AE343FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B0AE3478E0, 16 bytes long.
 Data: <  4&#174;&#176;           > 00 7F 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B0AE343B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B0AE346F80, 16 bytes long.
 Data: <H~4&#174;&#176;           > 48 7E 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B0AE347610, 16 bytes long.
 Data: < ~4&#174;&#176;           > 20 7E 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0AE347570, 16 bytes long.
 Data: <&#248;}4&#174;&#176;           > F8 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B0AE347110, 16 bytes long.
 Data: <&#208;}4&#174;&#176;           > D0 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0AE347890, 16 bytes long.
 Data: <&#168;}4&#174;&#176;           > A8 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0AE347C50, 16 bytes long.
 Data: < }4&#174;&#176;           > 80 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B0AE346EE0, 16 bytes long.
 Data: <&#240; 3&#174;&#176;           > F0 08 33 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0AE3308F0, 40 bytes long.
 Data: <&#224;n4&#174;&#176;   &#224;&#133;4&#174;&#176;   > E0 6E 34 AE B0 01 00 00 E0 85 34 AE B0 01 00 00 
{261} normal block at 0x000001B0AE3472F0, 16 bytes long.
 Data: <`}4&#174;&#176;           > 60 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B0AE3472A0, 16 bytes long.
 Data: <8}4&#174;&#176;           > 38 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B0AE343E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B0AE347660, 16 bytes long.
 Data: < }4&#174;&#176;           > 10 7D 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B0AE347D10, 992 bytes long.
 Data: <`v4&#174;&#176;   `>4&#174;&#176;   > 60 76 34 AE B0 01 00 00 60 3E 34 AE B0 01 00 00 
{93} normal block at 0x000001B0AE3433E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B0AE33C200, 16 bytes long.
 Data: < 04&#174;&#176;           > 10 30 34 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B0AE343010, 40 bytes long.
 Data: < &#194;3&#174;&#176;   &#224;34&#174;&#176;   > 00 C2 33 AE B0 01 00 00 E0 33 34 AE B0 01 00 00 
{70} normal block at 0x000001B0AE33CED0, 16 bytes long.
 Data: < &#234;t&#183;&#246;           > 80 EA 74 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B0AE33C930, 16 bytes long.
 Data: <@&#233;t&#183;&#246;           > 40 E9 74 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B0AE33D150, 16 bytes long.
 Data: <&#248;Wq&#183;&#246;           > F8 57 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0AE33C890, 16 bytes long.
 Data: <&#216;Wq&#183;&#246;           > D8 57 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0AE33D100, 16 bytes long.
 Data: <P q&#183;&#246;           > 50 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0AE33C980, 16 bytes long.
 Data: <0 q&#183;&#246;           > 30 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0AE33C8E0, 16 bytes long.
 Data: <&#224; q&#183;&#246;           > E0 02 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0AE33C610, 16 bytes long.
 Data: <  q&#183;&#246;           > 10 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B0AE33C2F0, 16 bytes long.
 Data: <p q&#183;&#246;           > 70 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B0AE33CC00, 16 bytes long.
 Data: < &#192;o&#183;&#246;           > 18 C0 6F B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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