Task 38623351

Name tnks2_A14_A06_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND1828_0
Workunit 31573977
Created 21 Apr 2026, 11:01:06 UTC
Sent 21 Apr 2026, 11:01:12 UTC
Report deadline 26 Apr 2026, 11:01:12 UTC
Received 21 Apr 2026, 17:18:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 2 hours 27 min 29 sec
CPU time 2 hours 27 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.84 MB
Peak swap size 6.63 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:50:34 (10652): wrapper (7.9.26016): starting
23:50:34 (10652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
23:50:35 (10652): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:50:35 (10652): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
02:17:49 (10652): C:/Windows/system32/cmd.exe exited; CPU time 8849.812500
02:17:49 (10652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 134683203 bytes.
Dumping objects ->
{3835325} normal block at 0x0000026B8D0A1560, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x0000026B8D0A0BC0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000026B8D0A08B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x0000026B8D0A0840, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000026B8D0A0D10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x0000026B8D1971A0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000026B8B0EDCA0, 8 bytes long.
 Data: <  &#184; k   > 00 00 B8 8C 6B 02 00 00 
{3834073} normal block at 0x0000026B8B0EDC50, 8 bytes long.
 Data: < &#221;  k   > 90 DD 0D 8B 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026B8B0E1AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026B8B0E21C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000026B8B0F69C0, 16 bytes long.
 Data: <&#200;u  k           > C8 75 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026B8B0F6F60, 16 bytes long.
 Data: < u  k           > A0 75 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026B8B0F0A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000026B8B0F6970, 16 bytes long.
 Data: <xu  k           > 78 75 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026B8B0F6830, 16 bytes long.
 Data: <Pu  k           > 50 75 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026B8B0F6E70, 16 bytes long.
 Data: <(u  k           > 28 75 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026B8B0F6470, 16 bytes long.
 Data: < u  k           > 00 75 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026B8B0F23F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000026B8B0F6880, 16 bytes long.
 Data: <8   k           > 38 0E 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026B8B0F0F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000026B8B0F6DD0, 16 bytes long.
 Data: <    k           > 10 0E 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B8B0F67E0, 16 bytes long.
 Data: <    k           > E8 0D 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026B8B0F6EC0, 16 bytes long.
 Data: <&#192;   k           > C0 0D 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026B8B0F6D80, 16 bytes long.
 Data: <    k           > 98 0D 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026B8B0F6740, 16 bytes long.
 Data: <p   k           > 70 0D 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026B8B0F6420, 16 bytes long.
 Data: <H   k           > 48 0D 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026B8B0F04B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000026B8B0F7190, 16 bytes long.
 Data: <    k           > 20 0D 0E 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026B8B0E0D20, 320 bytes long.
 Data: < q  k   &#176;   k   > 90 71 0F 8B 6B 02 00 00 B0 04 0F 8B 6B 02 00 00 
{280} normal block at 0x0000026B8B0F66F0, 16 bytes long.
 Data: < t  k           > E0 74 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B8B0F70A0, 16 bytes long.
 Data: <&#184;t  k           > B8 74 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026B8B0F05D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000026B8B0F64C0, 16 bytes long.
 Data: < t  k           > 90 74 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B8B0F0C90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000026B8B0F6E20, 16 bytes long.
 Data: <&#216;s  k           > D8 73 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026B8B0F63D0, 16 bytes long.
 Data: <&#176;s  k           > B0 73 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026B8B0F66A0, 16 bytes long.
 Data: < s  k           > 88 73 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026B8B0F6650, 16 bytes long.
 Data: <`s  k           > 60 73 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026B8B0F6330, 16 bytes long.
 Data: <8s  k           > 38 73 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026B8B0F62E0, 16 bytes long.
 Data: < s  k           > 10 73 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B8B0F68D0, 16 bytes long.
 Data: < &  k           > 20 26 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026B8B0F2620, 40 bytes long.
 Data: <&#208;h  k    q  k   > D0 68 0F 8B 6B 02 00 00 A0 71 19 8D 6B 02 00 00 
{266} normal block at 0x0000026B8B0F6F10, 16 bytes long.
 Data: < r  k           > F0 72 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B8B0F6600, 16 bytes long.
 Data: <&#200;r  k           > C8 72 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026B8B0F0930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000026B8B0F65B0, 16 bytes long.
 Data: < r  k           > A0 72 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026B8B0F72A0, 992 bytes long.
 Data: <&#176;e  k   0	  k   > B0 65 0F 8B 6B 02 00 00 30 09 0F 8B 6B 02 00 00 
{98} normal block at 0x0000026B8B0F0330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000026B8B0EE010, 16 bytes long.
 Data: <&#176;%  k           > B0 25 0F 8B 6B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000026B8B0F25B0, 40 bytes long.
 Data: <    k   0   k   > 10 E0 0E 8B 6B 02 00 00 30 03 0F 8B 6B 02 00 00 
{73} normal block at 0x0000026B8B0EE1A0, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026B8B0EE7E0, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026B8B0EDD90, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026B8B0EDBB0, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026B8B0EDB10, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026B8B0EE5B0, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026B8B0EDD40, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026B8B0EE600, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026B8B0EDB60, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026B8B0EE510, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra