Task 38605818

Name tnks2_A22_A23_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9247_0
Workunit 31559643
Created 14 Apr 2026, 4:14:57 UTC
Sent 14 Apr 2026, 4:15:03 UTC
Report deadline 19 Apr 2026, 4:15:03 UTC
Received 14 Apr 2026, 11:02:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506008
Run time 6 hours 13 min 59 sec
CPU time 4 hours 20 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,572.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.52 MB
Peak swap size 2.75 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:36:03 (9600): wrapper (7.9.26016): starting
05:36:03 (9600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
05:36:06 (9600): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:36:06 (9600): 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
11:45:59 (9600): C:/Windows/system32/cmd.exe exited; CPU time 15652.453125
11:45:59 (9600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 367966044 bytes.
Dumping objects ->
{3835257} normal block at 0x0000020F61377720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000020F5F783250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020F5F783170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000020F5F783100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000020F5F783090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000020F612DDF60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000020F5F7A8040, 85 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) : {3835168} normal block at 0x0000020F5F77C160, 8 bytes long.
 Data: <  t_    > 00 00 74 5F 0F 02 00 00 
{3834547} normal block at 0x0000020F5F7A8540, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000020F5F77BC10, 8 bytes long.
 Data: <&#160; z_    > A0 8D 7A 5F 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000020F5F7704E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F5F76B190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000020F5F7844A0, 16 bytes long.
 Data: <xTx_            > 78 54 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F5F784450, 16 bytes long.
 Data: <PTx_            > 50 54 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F5F77E650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000020F5F784360, 16 bytes long.
 Data: <(Tx_            > 28 54 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F5F784860, 16 bytes long.
 Data: < Tx_            > 00 54 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F5F7842C0, 16 bytes long.
 Data: <&#216;Sx_            > D8 53 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F5F784400, 16 bytes long.
 Data: <&#176;Sx_            > B0 53 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F5F783020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000020F5F784130, 16 bytes long.
 Data: < <x_            > 88 3C 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F5F77DB70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000020F5F783FA0, 16 bytes long.
 Data: <`<x_            > 60 3C 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F5F784900, 16 bytes long.
 Data: <8<x_            > 38 3C 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F5F7840E0, 16 bytes long.
 Data: < <x_            > 10 3C 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F5F783F50, 16 bytes long.
 Data: <&#232;;x_            > E8 3B 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F5F784810, 16 bytes long.
 Data: <&#192;;x_            > C0 3B 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F5F784090, 16 bytes long.
 Data: < ;x_            > 98 3B 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F5F77E350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000020F5F784770, 16 bytes long.
 Data: <p;x_            > 70 3B 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F5F783B70, 320 bytes long.
 Data: <pGx_    P&#227;w_    > 70 47 78 5F 0F 02 00 00 50 E3 77 5F 0F 02 00 00 
{267} normal block at 0x0000020F5F784180, 16 bytes long.
 Data: < Sx_            > 90 53 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F5F784D10, 16 bytes long.
 Data: <hSx_            > 68 53 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F5F77E6B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000020F5F784AE0, 16 bytes long.
 Data: <@Sx_            > 40 53 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F5F77E2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000020F5F784270, 16 bytes long.
 Data: < Rx_            > 88 52 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F5F784540, 16 bytes long.
 Data: <`Rx_            > 60 52 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F5F784950, 16 bytes long.
 Data: <8Rx_            > 38 52 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F5F784220, 16 bytes long.
 Data: < Rx_            > 10 52 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F5F783F00, 16 bytes long.
 Data: <&#232;Qx_            > E8 51 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F5F784720, 16 bytes long.
 Data: <&#192;Qx_            > C0 51 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020F5F784680, 16 bytes long.
 Data: <&#192;2x_            > C0 32 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020F5F7832C0, 40 bytes long.
 Data: < Fx_    `&#223;-a    > 80 46 78 5F 0F 02 00 00 60 DF 2D 61 0F 02 00 00 
{253} normal block at 0x0000020F5F7846D0, 16 bytes long.
 Data: <&#160;Qx_            > A0 51 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020F5F783FF0, 16 bytes long.
 Data: <xQx_            > 78 51 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020F5F77E1D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000020F5F783EB0, 16 bytes long.
 Data: <PQx_            > 50 51 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000020F5F785150, 992 bytes long.
 Data: <&#176;>x_    &#208;&#225;w_    > B0 3E 78 5F 0F 02 00 00 D0 E1 77 5F 0F 02 00 00 
{85} normal block at 0x0000020F5F77E3B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000020F5F77C110, 16 bytes long.
 Data: < 4x_            > 10 34 78 5F 0F 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000020F5F783410, 40 bytes long.
 Data: < &#193;w_    &#176;&#227;w_    > 10 C1 77 5F 0F 02 00 00 B0 E3 77 5F 0F 02 00 00 
{62} normal block at 0x0000020F5F77C200, 16 bytes long.
 Data: < &#234;&#197;&#244;&#246;           > 80 EA C5 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F5F77C610, 16 bytes long.
 Data: <@&#233;&#197;&#244;&#246;           > 40 E9 C5 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F5F77C570, 16 bytes long.
 Data: <&#248;W&#194;&#244;&#246;           > F8 57 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020F5F77BC60, 16 bytes long.
 Data: <&#216;W&#194;&#244;&#246;           > D8 57 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020F5F77C250, 16 bytes long.
 Data: <P &#194;&#244;&#246;           > 50 04 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020F5F77C1B0, 16 bytes long.
 Data: <0 &#194;&#244;&#246;           > 30 04 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020F5F77BDF0, 16 bytes long.
 Data: <&#224; &#194;&#244;&#246;           > E0 02 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020F5F77B800, 16 bytes long.
 Data: <  &#194;&#244;&#246;           > 10 04 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020F5F77BDA0, 16 bytes long.
 Data: <p &#194;&#244;&#246;           > 70 04 C2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000020F5F77BB70, 16 bytes long.
 Data: < &#192;&#192;&#244;&#246;           > 18 C0 C0 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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