Task 38615072

Name hif2a_A09_A10_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND8630_1
Workunit 31565777
Created 17 Apr 2026, 16:18:30 UTC
Sent 17 Apr 2026, 16:18:43 UTC
Report deadline 22 Apr 2026, 16:18:43 UTC
Received 18 Apr 2026, 3:38:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 2 hours 30 min 14 sec
CPU time 2 hours 19 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 443.45 MB
Peak swap size 12.55 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:00:30 (17560): wrapper (7.9.26016): starting
20:00:30 (17560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
20:00:31 (17560): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:00:31 (17560): 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\1\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\1\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
22:29:58 (17560): C:/Windows/system32/cmd.exe exited; CPU time 8361.109375
22:29:58 (17560): 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: 107298517 bytes.
Dumping objects ->
{3835554} normal block at 0x0000018DB17259D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000018DB1725570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000018DB1725960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x0000018DB17258F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x0000018DB17253B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x0000018DB3519500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000018DB170D5C0, 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) : {3835465} normal block at 0x0000018DB171F0D0, 8 bytes long.
 Data: <  &#210;&#177;    > 00 00 D2 B1 8D 01 00 00 
{3834689} normal block at 0x0000018DB17FEE30, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000018DB171EA90, 8 bytes long.
 Data: < &#173;t&#177;    > 90 AD 74 B1 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000018DB17122C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018DB1713190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000018DB1726AC0, 16 bytes long.
 Data: <&#184;rr&#177;            > B8 72 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018DB1726430, 16 bytes long.
 Data: < rr&#177;            > 90 72 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018DB1722320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000018DB17269D0, 16 bytes long.
 Data: <hrr&#177;            > 68 72 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018DB17262F0, 16 bytes long.
 Data: <@rr&#177;            > 40 72 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018DB1726340, 16 bytes long.
 Data: < rr&#177;            > 18 72 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018DB1726DE0, 16 bytes long.
 Data: <&#240;qr&#177;            > F0 71 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018DB1710750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000018DB17261B0, 16 bytes long.
 Data: <( q&#177;            > 28 17 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018DB17228C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000018DB1726BB0, 16 bytes long.
 Data: <  q&#177;            > 00 17 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018DB1726480, 16 bytes long.
 Data: <&#216; q&#177;            > D8 16 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018DB17260C0, 16 bytes long.
 Data: <&#176; q&#177;            > B0 16 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018DB1726660, 16 bytes long.
 Data: <  q&#177;            > 88 16 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018DB1725FD0, 16 bytes long.
 Data: <` q&#177;            > 60 16 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018DB1726C50, 16 bytes long.
 Data: <8 q&#177;            > 38 16 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018DB17224A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000018DB1726D40, 16 bytes long.
 Data: <  q&#177;            > 10 16 71 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018DB1711610, 320 bytes long.
 Data: <@mr&#177;    &#160;$r&#177;    > 40 6D 72 B1 8D 01 00 00 A0 24 72 B1 8D 01 00 00 
{266} normal block at 0x0000018DB1726840, 16 bytes long.
 Data: <&#208;qr&#177;            > D0 71 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018DB1726520, 16 bytes long.
 Data: <&#168;qr&#177;            > A8 71 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018DB1721A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000018DB1726390, 16 bytes long.
 Data: < qr&#177;            > 80 71 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018DB1722440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000018DB17262A0, 16 bytes long.
 Data: <&#200;pr&#177;            > C8 70 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018DB1726ED0, 16 bytes long.
 Data: <&#160;pr&#177;            > A0 70 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018DB17268E0, 16 bytes long.
 Data: <xpr&#177;            > 78 70 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018DB1726E30, 16 bytes long.
 Data: <Ppr&#177;            > 50 70 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018DB1726A70, 16 bytes long.
 Data: <(pr&#177;            > 28 70 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018DB1726D90, 16 bytes long.
 Data: < pr&#177;            > 00 70 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018DB1726250, 16 bytes long.
 Data: < &#207;p&#177;            > 00 CF 70 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018DB170CF00, 40 bytes long.
 Data: <Pbr&#177;     &#149;Q&#179;    > 50 62 72 B1 8D 01 00 00 00 95 51 B3 8D 01 00 00 
{252} normal block at 0x0000018DB17263E0, 16 bytes long.
 Data: <&#224;or&#177;            > E0 6F 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018DB1726070, 16 bytes long.
 Data: <&#184;or&#177;            > B8 6F 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018DB1722560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000018DB1726E80, 16 bytes long.
 Data: < or&#177;            > 90 6F 72 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000018DB1726F90, 992 bytes long.
 Data: < nr&#177;    `%r&#177;    > 80 6E 72 B1 8D 01 00 00 60 25 72 B1 8D 01 00 00 
{84} normal block at 0x0000018DB1722500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000018DB171F080, 16 bytes long.
 Data: < &#195;p&#177;            > 10 C3 70 B1 8D 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018DB170C310, 40 bytes long.
 Data: < &#240;q&#177;     %r&#177;    > 80 F0 71 B1 8D 01 00 00 00 25 72 B1 8D 01 00 00 
{61} normal block at 0x0000018DB171EFE0, 16 bytes long.
 Data: < &#234;&#165;{&#247;           > 80 EA A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018DB171EB80, 16 bytes long.
 Data: <@&#233;&#165;{&#247;           > 40 E9 A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018DB171EA40, 16 bytes long.
 Data: <&#248;W&#162;{&#247;           > F8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018DB171F120, 16 bytes long.
 Data: <&#216;W&#162;{&#247;           > D8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018DB171E6D0, 16 bytes long.
 Data: <P &#162;{&#247;           > 50 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018DB171E7C0, 16 bytes long.
 Data: <0 &#162;{&#247;           > 30 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018DB171EF90, 16 bytes long.
 Data: <&#224; &#162;{&#247;           > E0 02 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018DB171EEF0, 16 bytes long.
 Data: <  &#162;{&#247;           > 10 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000018DB171EF40, 16 bytes long.
 Data: <p &#162;{&#247;           > 70 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000018DB171EEA0, 16 bytes long.
 Data: < &#192;&#160;{&#247;           > 18 C0 A0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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