Task 38605293

Name tnks2_A02_A05_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND1994_0
Workunit 31559221
Created 13 Apr 2026, 13:53:18 UTC
Sent 13 Apr 2026, 13:53:22 UTC
Report deadline 18 Apr 2026, 13:53:22 UTC
Received 13 Apr 2026, 19:46:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 5 hours 48 min 49 sec
CPU time 5 hours 12 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.41 MB
Peak swap size 3.49 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
09:58:14 (67380): wrapper (7.9.26016): starting
09:58:14 (67380): 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
09:58:17 (67380): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:58:17 (67380): 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
15:45:10 (67380): C:/Windows/system32/cmd.exe exited; CPU time 18751.203125
15:45:10 (67380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 226055354 bytes.
Dumping objects ->
{3835302} normal block at 0x0000019132A842C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000019132A84480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000019132A846B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000019132A845D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000019132A84560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000019132AFCD50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000019132A998E0, 86 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) : {3835213} normal block at 0x0000019130F28070, 8 bytes long.
 Data: <  &#163;2&#145;   > 00 00 A3 32 91 01 00 00 
{3834569} normal block at 0x0000019132A98D00, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000019130F28520, 8 bytes long.
 Data: < i&#193;2&#145;   > 80 69 C1 32 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019130F2DE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019130F15C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019130F33F40, 16 bytes long.
 Data: < O&#243;0&#145;           > 08 4F F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019130F33C70, 16 bytes long.
 Data: <&#224;N&#243;0&#145;           > E0 4E F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019130F2E830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019130F349E0, 16 bytes long.
 Data: <&#184;N&#243;0&#145;           > B8 4E F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019130F348A0, 16 bytes long.
 Data: < N&#243;0&#145;           > 90 4E F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019130F34760, 16 bytes long.
 Data: <hN&#243;0&#145;           > 68 4E F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019130F343A0, 16 bytes long.
 Data: <@N&#243;0&#145;           > 40 4E F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019130F2D280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019130F34710, 16 bytes long.
 Data: < \&#241;0&#145;           > 18 5C F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019130F2EA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019130F340D0, 16 bytes long.
 Data: <&#240;[&#241;0&#145;           > F0 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019130F34170, 16 bytes long.
 Data: <&#200;[&#241;0&#145;           > C8 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019130F33D10, 16 bytes long.
 Data: <&#160;[&#241;0&#145;           > A0 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019130F346C0, 16 bytes long.
 Data: <x[&#241;0&#145;           > 78 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019130F33CC0, 16 bytes long.
 Data: <P[&#241;0&#145;           > 50 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019130F34A80, 16 bytes long.
 Data: <([&#241;0&#145;           > 28 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019130F2E7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000019130F34300, 16 bytes long.
 Data: < [&#241;0&#145;           > 00 5B F1 30 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019130F15B00, 320 bytes long.
 Data: < C&#243;0&#145;   &#208;&#231;&#242;0&#145;   > 00 43 F3 30 91 01 00 00 D0 E7 F2 30 91 01 00 00 
{273} normal block at 0x0000019130F34530, 16 bytes long.
 Data: < N&#243;0&#145;           > 20 4E F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019130F34670, 16 bytes long.
 Data: <&#248;M&#243;0&#145;           > F8 4D F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019130F2E1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019130F347B0, 16 bytes long.
 Data: <&#208;M&#243;0&#145;           > D0 4D F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019130F2EA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019130F34850, 16 bytes long.
 Data: < M&#243;0&#145;           > 18 4D F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019130F344E0, 16 bytes long.
 Data: <&#240;L&#243;0&#145;           > F0 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019130F33C20, 16 bytes long.
 Data: <&#200;L&#243;0&#145;           > C8 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019130F34800, 16 bytes long.
 Data: <&#160;L&#243;0&#145;           > A0 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019130F34210, 16 bytes long.
 Data: <xL&#243;0&#145;           > 78 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019130F341C0, 16 bytes long.
 Data: <PL&#243;0&#145;           > 50 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019130F33EF0, 16 bytes long.
 Data: <&#176;&#205;&#242;0&#145;           > B0 CD F2 30 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019130F2CDB0, 40 bytes long.
 Data: <&#240;>&#243;0&#145;   P&#205;&#175;2&#145;   > F0 3E F3 30 91 01 00 00 50 CD AF 32 91 01 00 00 
{259} normal block at 0x0000019130F34580, 16 bytes long.
 Data: <0L&#243;0&#145;           > 30 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019130F34030, 16 bytes long.
 Data: < L&#243;0&#145;           > 08 4C F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019130F2E4D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019130F343F0, 16 bytes long.
 Data: <&#224;K&#243;0&#145;           > E0 4B F3 30 91 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019130F34BE0, 992 bytes long.
 Data: <&#240;C&#243;0&#145;   &#208;&#228;&#242;0&#145;   > F0 43 F3 30 91 01 00 00 D0 E4 F2 30 91 01 00 00 
{91} normal block at 0x0000019130F2EF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019130F28020, 16 bytes long.
 Data: < &#206;&#242;0&#145;           > 90 CE F2 30 91 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019130F2CE90, 40 bytes long.
 Data: <  &#242;0&#145;   P&#239;&#242;0&#145;   > 20 80 F2 30 91 01 00 00 50 EF F2 30 91 01 00 00 
{68} normal block at 0x0000019130F28CA0, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019130F27F80, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019130F27EE0, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019130F28980, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019130F27F30, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019130F27E90, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019130F28C50, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019130F28D40, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019130F288E0, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019130F287A0, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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