Task 38609449

Name tnks2_A02_A05_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND4731_0
Workunit 31562508
Created 14 Apr 2026, 23:50:30 UTC
Sent 14 Apr 2026, 23:50:49 UTC
Report deadline 19 Apr 2026, 23:50:49 UTC
Received 15 Apr 2026, 3:57:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 4 hours 5 min 57 sec
CPU time 3 hours 53 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.95 MB
Peak swap size 9.61 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:52:24 (37932): wrapper (7.9.26016): starting
01:52:24 (37932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A05_0.pdb
QB_A02_A05_0.xml
QB_A02_A05.inpcrd
QB_A02_A05_input.yaml
QB_A02_A05.pdb
QB_A02_A05.prmtop
QB_A02_A05_sys.xml
run.bat
run.sh
01:52:25 (37932): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:52:25 (37932): 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
05:56:54 (37932): C:/Windows/system32/cmd.exe exited; CPU time 14029.828125
05:56:54 (37932): 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: 398376143 bytes.
Dumping objects ->
{3835226} normal block at 0x000002BEBF0F62F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000002BEBF0F6D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002BEBF0F66E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000002BEBF0F6910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000002BEBF0F6C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000002BEBD35B8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835138} normal block at 0x000002BEBD32C990, 8 bytes long.
 Data: <  s&#189;&#190;   > 00 00 73 BD BE 02 00 00 
{3833985} normal block at 0x000002BEBD32D430, 8 bytes long.
 Data: <p&#235;&#247;&#190;&#190;   > 70 EB F7 BE BE 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002BEBD328410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002BEBD329C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000002BEBD337CD0, 16 bytes long.
 Data: <x&#142;3&#189;&#190;           > 78 8E 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002BEBD338810, 16 bytes long.
 Data: <P&#142;3&#189;&#190;           > 50 8E 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002BEBD331490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000002BEBD338360, 16 bytes long.
 Data: <(&#142;3&#189;&#190;           > 28 8E 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002BEBD338900, 16 bytes long.
 Data: < &#142;3&#189;&#190;           > 00 8E 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002BEBD337F00, 16 bytes long.
 Data: <&#216; 3&#189;&#190;           > D8 8D 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002BEBD337EB0, 16 bytes long.
 Data: <&#176; 3&#189;&#190;           > B0 8D 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002BEBD336170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000002BEBD337E60, 16 bytes long.
 Data: <&#184; 2&#189;&#190;           > B8 13 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002BEBD331970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000002BEBD337F50, 16 bytes long.
 Data: <  2&#189;&#190;           > 90 13 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BEBD337E10, 16 bytes long.
 Data: <h 2&#189;&#190;           > 68 13 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BEBD3389F0, 16 bytes long.
 Data: <@ 2&#189;&#190;           > 40 13 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BEBD338310, 16 bytes long.
 Data: <  2&#189;&#190;           > 18 13 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BEBD3388B0, 16 bytes long.
 Data: <&#240; 2&#189;&#190;           > F0 12 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BEBD337DC0, 16 bytes long.
 Data: <&#200; 2&#189;&#190;           > C8 12 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BEBD331370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000002BEBD337FF0, 16 bytes long.
 Data: <&#160; 2&#189;&#190;           > A0 12 32 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BEBD3212A0, 320 bytes long.
 Data: <&#240; 3&#189;&#190;   p 3&#189;&#190;   > F0 7F 33 BD BE 02 00 00 70 13 33 BD BE 02 00 00 
{288} normal block at 0x000002BEBD338540, 16 bytes long.
 Data: <  3&#189;&#190;           > 90 8D 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BEBD337C80, 16 bytes long.
 Data: <h 3&#189;&#190;           > 68 8D 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BEBD331730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000002BEBD3385E0, 16 bytes long.
 Data: <@ 3&#189;&#190;           > 40 8D 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BEBD3313D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000002BEBD3382C0, 16 bytes long.
 Data: < &#140;3&#189;&#190;           > 88 8C 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BEBD338270, 16 bytes long.
 Data: <`&#140;3&#189;&#190;           > 60 8C 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BEBD3380E0, 16 bytes long.
 Data: <8&#140;3&#189;&#190;           > 38 8C 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BEBD338180, 16 bytes long.
 Data: < &#140;3&#189;&#190;           > 10 8C 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BEBD3381D0, 16 bytes long.
 Data: <&#232;&#139;3&#189;&#190;           > E8 8B 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BEBD337BE0, 16 bytes long.
 Data: <&#192;&#139;3&#189;&#190;           > C0 8B 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BEBD3384A0, 16 bytes long.
 Data: <&#240;]3&#189;&#190;           > F0 5D 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BEBD335DF0, 40 bytes long.
 Data: <&#160;&#132;3&#189;&#190;   &#192;&#184;5&#189;&#190;   > A0 84 33 BD BE 02 00 00 C0 B8 35 BD BE 02 00 00 
{274} normal block at 0x000002BEBD338860, 16 bytes long.
 Data: <&#160;&#139;3&#189;&#190;           > A0 8B 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BEBD338130, 16 bytes long.
 Data: <x&#139;3&#189;&#190;           > 78 8B 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BEBD3312B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000002BEBD338A90, 16 bytes long.
 Data: <P&#139;3&#189;&#190;           > 50 8B 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BEBD338B50, 992 bytes long.
 Data: < &#138;3&#189;&#190;   &#176; 3&#189;&#190;   > 90 8A 33 BD BE 02 00 00 B0 12 33 BD BE 02 00 00 
{106} normal block at 0x000002BEBD331850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000002BEBD32D660, 16 bytes long.
 Data: <Pb3&#189;&#190;           > 50 62 33 BD BE 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002BEBD336250, 40 bytes long.
 Data: <`&#214;2&#189;&#190;   P 3&#189;&#190;   > 60 D6 32 BD BE 02 00 00 50 18 33 BD BE 02 00 00 
{83} normal block at 0x000002BEBD32CF80, 16 bytes long.
 Data: < &#234; T&#246;           > 80 EA 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002BEBD32D520, 16 bytes long.
 Data: <@&#233; T&#246;           > 40 E9 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002BEBD32C9E0, 16 bytes long.
 Data: <&#248;W T&#246;           > F8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002BEBD32CD50, 16 bytes long.
 Data: <&#216;W T&#246;           > D8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002BEBD32CC60, 16 bytes long.
 Data: <P  T&#246;           > 50 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002BEBD32D1B0, 16 bytes long.
 Data: <0  T&#246;           > 30 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002BEBD32C940, 16 bytes long.
 Data: <&#224;  T&#246;           > E0 02 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002BEBD32D2F0, 16 bytes long.
 Data: <   T&#246;           > 10 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002BEBD32D250, 16 bytes long.
 Data: <p  T&#246;           > 70 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002BEBD32CF30, 16 bytes long.
 Data: < &#192; T&#246;           > 18 C0 05 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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