Task 38607520

Name tnks2_A05_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND9363_0
Workunit 31560995
Created 14 Apr 2026, 11:17:28 UTC
Sent 14 Apr 2026, 11:17:30 UTC
Report deadline 19 Apr 2026, 11:17:30 UTC
Received 14 Apr 2026, 14:41:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606178
Run time 3 hours 23 min 3 sec
CPU time 3 hours 21 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,205.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.06 MB
Peak swap size 6.60 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:18:38 (1508): wrapper (7.9.26016): starting
13:18:38 (1508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
13:18:39 (1508): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:18:39 (1508): 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
16:40:44 (1508): C:/Windows/system32/cmd.exe exited; CPU time 12078.640625
16:40:44 (1508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 245283331 bytes.
Dumping objects ->
{3835262} normal block at 0x0000014E5636C3C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000014E5636BB70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000014E5636BFD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000014E5636C190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000014E5636C580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000014E5803B230, 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) : {3835174} normal block at 0x0000014E5633F2C0, 8 bytes long.
 Data: <  zVN   > 00 00 7A 56 4E 01 00 00 
{3833967} normal block at 0x0000014E5633EB40, 8 bytes long.
 Data: < &#230;2VN   > 90 E6 32 56 4E 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000014E56331BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000014E56333470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000014E56348DB0, 16 bytes long.
 Data: < &#150;4VN           > 98 96 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014E56348450, 16 bytes long.
 Data: <p&#150;4VN           > 70 96 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014E563416E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000014E56349260, 16 bytes long.
 Data: <H&#150;4VN           > 48 96 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014E56348E00, 16 bytes long.
 Data: < &#150;4VN           > 20 96 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014E56348630, 16 bytes long.
 Data: <&#248;&#149;4VN           > F8 95 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014E56348C20, 16 bytes long.
 Data: <&#208;&#149;4VN           > D0 95 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014E56341BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000014E56348810, 16 bytes long.
 Data: <&#232; 3VN           > E8 01 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014E563417A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000014E563484F0, 16 bytes long.
 Data: <&#192; 3VN           > C0 01 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014E56348D60, 16 bytes long.
 Data: <  3VN           > 98 01 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014E56348D10, 16 bytes long.
 Data: <p 3VN           > 70 01 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014E56349170, 16 bytes long.
 Data: <H 3VN           > 48 01 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014E56348860, 16 bytes long.
 Data: <  3VN           > 20 01 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014E56348CC0, 16 bytes long.
 Data: <&#248; 3VN           > F8 00 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014E56341020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000014E56349300, 16 bytes long.
 Data: <&#208; 3VN           > D0 00 33 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014E563300D0, 320 bytes long.
 Data: < &#147;4VN     4VN   > 00 93 34 56 4E 01 00 00 20 10 34 56 4E 01 00 00 
{279} normal block at 0x0000014E56348B80, 16 bytes long.
 Data: <&#176;&#149;4VN           > B0 95 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014E56348A90, 16 bytes long.
 Data: < &#149;4VN           > 88 95 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014E56341200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000014E56349030, 16 bytes long.
 Data: <`&#149;4VN           > 60 95 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014E56341620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000014E56348B30, 16 bytes long.
 Data: <&#168;&#148;4VN           > A8 94 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014E563487C0, 16 bytes long.
 Data: < &#148;4VN           > 80 94 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014E56348BD0, 16 bytes long.
 Data: <X&#148;4VN           > 58 94 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014E56348950, 16 bytes long.
 Data: <0&#148;4VN           > 30 94 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014E56348FE0, 16 bytes long.
 Data: < &#148;4VN           > 08 94 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014E56348A40, 16 bytes long.
 Data: <&#224;&#147;4VN           > E0 93 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014E56348680, 16 bytes long.
 Data: <  4VN           > 00 1F 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014E56341F00, 40 bytes long.
 Data: < &#134;4VN   0&#178; XN   > 80 86 34 56 4E 01 00 00 30 B2 03 58 4E 01 00 00 
{265} normal block at 0x0000014E563492B0, 16 bytes long.
 Data: <&#192;&#147;4VN           > C0 93 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014E56348C70, 16 bytes long.
 Data: < &#147;4VN           > 98 93 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014E56340E40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000014E56348900, 16 bytes long.
 Data: <p&#147;4VN           > 70 93 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014E56349370, 992 bytes long.
 Data: < &#137;4VN   @ 4VN   > 00 89 34 56 4E 01 00 00 40 0E 34 56 4E 01 00 00 
{97} normal block at 0x0000014E56341260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000014E5633F4F0, 16 bytes long.
 Data: <&#176; 4VN           > B0 1D 34 56 4E 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000014E56341DB0, 40 bytes long.
 Data: <&#240;&#244;3VN   ` 4VN   > F0 F4 33 56 4E 01 00 00 60 12 34 56 4E 01 00 00 
{74} normal block at 0x0000014E5633F130, 16 bytes long.
 Data: < &#234;&#174;&#188;&#246;           > 80 EA AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000014E5633E8C0, 16 bytes long.
 Data: <@&#233;&#174;&#188;&#246;           > 40 E9 AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014E5633F400, 16 bytes long.
 Data: <&#248;W&#171;&#188;&#246;           > F8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014E5633EF00, 16 bytes long.
 Data: <&#216;W&#171;&#188;&#246;           > D8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014E5633F040, 16 bytes long.
 Data: <P &#171;&#188;&#246;           > 50 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014E5633EDC0, 16 bytes long.
 Data: <0 &#171;&#188;&#246;           > 30 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014E5633E7D0, 16 bytes long.
 Data: <&#224; &#171;&#188;&#246;           > E0 02 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014E5633F450, 16 bytes long.
 Data: <  &#171;&#188;&#246;           > 10 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014E5633EC30, 16 bytes long.
 Data: <p &#171;&#188;&#246;           > 70 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014E5633F1D0, 16 bytes long.
 Data: < &#192;&#169;&#188;&#246;           > 18 C0 A9 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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