Task 38615798

Name tnks2_A05_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9363_1
Workunit 31561346
Created 17 Apr 2026, 17:23:33 UTC
Sent 17 Apr 2026, 18:14:48 UTC
Report deadline 22 Apr 2026, 18:14:48 UTC
Received 18 Apr 2026, 12:14:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 3 hours 41 min 12 sec
CPU time 3 hours 41 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.45 MB
Peak swap size 6.63 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:33:05 (10924): wrapper (7.9.26016): starting
10:33:05 (10924): 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
10:33:09 (10924): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:33:09 (10924): 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\5\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\5\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
14:11:37 (10924): C:/Windows/system32/cmd.exe exited; CPU time 13261.578125
14:11:37 (10924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 160466613 bytes.
Dumping objects ->
{3835326} normal block at 0x000001EDD6D55F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001EDD6D55EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001EDD6D55E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x000001EDD6D55850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001EDD6D55C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000001EDD891BDD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001EDD6D28F30, 200 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) : {3835237} normal block at 0x000001EDD6D301D0, 8 bytes long.
 Data: <  &#168;&#216;&#237;   > 00 00 A8 D8 ED 01 00 00 
{3834587} normal block at 0x000001EDD6D28E20, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001EDD6D2FDC0, 8 bytes long.
 Data: <&#240;p&#151;&#216;&#237;   > F0 70 97 D8 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001EDD6D30800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EDD6D15CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001EDD6D26B70, 16 bytes long.
 Data: <  &#211;&#214;&#237;           > 98 1E D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EDD6D26710, 16 bytes long.
 Data: <p &#211;&#214;&#237;           > 70 1E D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EDD6D2BF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001EDD6D266C0, 16 bytes long.
 Data: <H &#211;&#214;&#237;           > 48 1E D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EDD6D25FE0, 16 bytes long.
 Data: <  &#211;&#214;&#237;           > 20 1E D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EDD6D26AD0, 16 bytes long.
 Data: <&#248; &#211;&#214;&#237;           > F8 1D D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EDD6D25C70, 16 bytes long.
 Data: <&#208; &#211;&#214;&#237;           > D0 1D D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EDD6D2B100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001EDD6D25D10, 16 bytes long.
 Data: <x\&#209;&#214;&#237;           > 78 5C D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EDD6D2C150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001EDD6D26490, 16 bytes long.
 Data: <P\&#209;&#214;&#237;           > 50 5C D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EDD6D26440, 16 bytes long.
 Data: <(\&#209;&#214;&#237;           > 28 5C D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EDD6D26A80, 16 bytes long.
 Data: < \&#209;&#214;&#237;           > 00 5C D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EDD6D26350, 16 bytes long.
 Data: <&#216;[&#209;&#214;&#237;           > D8 5B D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EDD6D2FF00, 16 bytes long.
 Data: <&#176;[&#209;&#214;&#237;           > B0 5B D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EDD6D2FFF0, 16 bytes long.
 Data: < [&#209;&#214;&#237;           > 88 5B D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EDD6D2C2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001EDD6D30360, 16 bytes long.
 Data: <`[&#209;&#214;&#237;           > 60 5B D1 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EDD6D15B60, 320 bytes long.
 Data: <` &#211;&#214;&#237;   &#208;&#194;&#210;&#214;&#237;   > 60 03 D3 D6 ED 01 00 00 D0 C2 D2 D6 ED 01 00 00 
{269} normal block at 0x000001EDD6D30310, 16 bytes long.
 Data: <&#176; &#211;&#214;&#237;           > B0 1D D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EDD6D2FEB0, 16 bytes long.
 Data: <  &#211;&#214;&#237;           > 88 1D D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EDD6D2CC30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001EDD6D30220, 16 bytes long.
 Data: <` &#211;&#214;&#237;           > 60 1D D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EDD6D2C090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001EDD6D30090, 16 bytes long.
 Data: <&#168; &#211;&#214;&#237;           > A8 1C D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EDD6D2FE10, 16 bytes long.
 Data: <  &#211;&#214;&#237;           > 80 1C D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EDD6D304A0, 16 bytes long.
 Data: <X &#211;&#214;&#237;           > 58 1C D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EDD6D304F0, 16 bytes long.
 Data: <0 &#211;&#214;&#237;           > 30 1C D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EDD6D30270, 16 bytes long.
 Data: <  &#211;&#214;&#237;           > 08 1C D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EDD6D30180, 16 bytes long.
 Data: <&#224; &#211;&#214;&#237;           > E0 1B D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EDD6D30450, 16 bytes long.
 Data: <&#240;&#173;&#210;&#214;&#237;           > F0 AD D2 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EDD6D2ADF0, 40 bytes long.
 Data: <P &#211;&#214;&#237;   &#208; &#145;&#216;&#237;   > 50 04 D3 D6 ED 01 00 00 D0 BD 91 D8 ED 01 00 00 
{255} normal block at 0x000001EDD6D303B0, 16 bytes long.
 Data: <&#192; &#211;&#214;&#237;           > C0 1B D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EDD6D30130, 16 bytes long.
 Data: <  &#211;&#214;&#237;           > 98 1B D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EDD6D2C750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001EDD6D302C0, 16 bytes long.
 Data: <p &#211;&#214;&#237;           > 70 1B D3 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001EDD6D31B70, 992 bytes long.
 Data: <&#192; &#211;&#214;&#237;   P&#199;&#210;&#214;&#237;   > C0 02 D3 D6 ED 01 00 00 50 C7 D2 D6 ED 01 00 00 
{87} normal block at 0x000001EDD6D2C210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001EDD6D260D0, 16 bytes long.
 Data: <0&#172;&#210;&#214;&#237;           > 30 AC D2 D6 ED 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001EDD6D2AC30, 40 bytes long.
 Data: <&#208;`&#210;&#214;&#237;    &#194;&#210;&#214;&#237;   > D0 60 D2 D6 ED 01 00 00 10 C2 D2 D6 ED 01 00 00 
{64} normal block at 0x000001EDD6D26BC0, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EDD6D25DB0, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EDD6D26260, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EDD6D25D60, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EDD6D26580, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EDD6D26760, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EDD6D25EF0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EDD6D25F40, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EDD6D26030, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EDD6D25CC0, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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