Task 38611824

Name tnks2_A02_A26_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9450_0
Workunit 31564502
Created 15 Apr 2026, 23:43:21 UTC
Sent 15 Apr 2026, 23:43:26 UTC
Report deadline 20 Apr 2026, 23:43:26 UTC
Received 16 Apr 2026, 1:56:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 2 hours 3 min 2 sec
CPU time 1 hours 59 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 595.79 MB
Peak swap size 12.96 GB
Peak disk usage 3.25 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:44:36 (30996): wrapper (7.9.26016): starting
18:44:36 (30996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
18:44:37 (30996): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:44:37 (30996): 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\21\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\21\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
20:46:48 (30996): C:/Windows/system32/cmd.exe exited; CPU time 7159.187500
20:46:48 (30996): 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: 145247355 bytes.
Dumping objects ->
{3835495} normal block at 0x0000029AE0035DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000029AE0035D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x0000029AE00363E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x0000029AE0036370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x0000029AE00361B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000029AE1DA5580, 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) : {3835407} normal block at 0x0000029AE002DE70, 8 bytes long.
 Data: <  &#172;&#225;&#154;   > 00 00 AC E1 9A 02 00 00 
{3833967} normal block at 0x0000029AE002E730, 8 bytes long.
 Data: <pW &#224;&#154;   > 70 57 03 E0 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029AE0022880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029AE001F630, 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 0x0000029AE0036D80, 16 bytes long.
 Data: <Hx &#224;&#154;           > 48 78 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029AE0036920, 16 bytes long.
 Data: < x &#224;&#154;           > 20 78 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029AE0030890, 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 0x0000029AE0036D30, 16 bytes long.
 Data: <&#248;w &#224;&#154;           > F8 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029AE00368D0, 16 bytes long.
 Data: <&#208;w &#224;&#154;           > D0 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029AE0036CE0, 16 bytes long.
 Data: <&#168;w &#224;&#154;           > A8 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029AE0036E70, 16 bytes long.
 Data: < w &#224;&#154;           > 80 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029AE0036290, 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 0x0000029AE0036A60, 16 bytes long.
 Data: <&#216;&#202; &#224;&#154;           > D8 CA 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029AE0030A70, 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 0x0000029AE0036880, 16 bytes long.
 Data: <&#176;&#202; &#224;&#154;           > B0 CA 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029AE0036970, 16 bytes long.
 Data: < &#202; &#224;&#154;           > 88 CA 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029AE0037050, 16 bytes long.
 Data: <`&#202; &#224;&#154;           > 60 CA 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029AE0037460, 16 bytes long.
 Data: <8&#202; &#224;&#154;           > 38 CA 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029AE0036C40, 16 bytes long.
 Data: < &#202; &#224;&#154;           > 10 CA 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029AE0037190, 16 bytes long.
 Data: <&#232;&#201; &#224;&#154;           > E8 C9 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029AE00303B0, 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 0x0000029AE0036650, 16 bytes long.
 Data: <&#192;&#201; &#224;&#154;           > C0 C9 01 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029AE001C9C0, 320 bytes long.
 Data: <Pf &#224;&#154;   &#176;  &#224;&#154;   > 50 66 03 E0 9A 02 00 00 B0 03 03 E0 9A 02 00 00 
{279} normal block at 0x0000029AE0036BF0, 16 bytes long.
 Data: <`w &#224;&#154;           > 60 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029AE0036C90, 16 bytes long.
 Data: <8w &#224;&#154;           > 38 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029AE0030770, 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 0x0000029AE0037370, 16 bytes long.
 Data: < w &#224;&#154;           > 10 77 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029AE00307D0, 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 0x0000029AE0036BA0, 16 bytes long.
 Data: <Xv &#224;&#154;           > 58 76 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029AE00372D0, 16 bytes long.
 Data: <0v &#224;&#154;           > 30 76 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029AE0036EC0, 16 bytes long.
 Data: < v &#224;&#154;           > 08 76 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029AE00370F0, 16 bytes long.
 Data: <&#224;u &#224;&#154;           > E0 75 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029AE00374B0, 16 bytes long.
 Data: <&#184;u &#224;&#154;           > B8 75 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029AE00366A0, 16 bytes long.
 Data: < u &#224;&#154;           > 90 75 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029AE0036600, 16 bytes long.
 Data: <&#160;^ &#224;&#154;           > A0 5E 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029AE0035EA0, 40 bytes long.
 Data: < f &#224;&#154;    U&#218;&#225;&#154;   > 00 66 03 E0 9A 02 00 00 80 55 DA E1 9A 02 00 00 
{265} normal block at 0x0000029AE0037320, 16 bytes long.
 Data: <pu &#224;&#154;           > 70 75 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029AE0036FB0, 16 bytes long.
 Data: <Hu &#224;&#154;           > 48 75 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029AE00309B0, 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 0x0000029AE0036B50, 16 bytes long.
 Data: < u &#224;&#154;           > 20 75 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029AE0037520, 992 bytes long.
 Data: <Pk &#224;&#154;   &#176;	 &#224;&#154;   > 50 6B 03 E0 9A 02 00 00 B0 09 03 E0 9A 02 00 00 
{97} normal block at 0x0000029AE0030710, 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 0x0000029AE002E5A0, 16 bytes long.
 Data: <   &#224;&#154;           > 80 1D 03 E0 9A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029AE0031D80, 40 bytes long.
 Data: <&#160;&#229; &#224;&#154;      &#224;&#154;   > A0 E5 02 E0 9A 02 00 00 10 07 03 E0 9A 02 00 00 
{74} normal block at 0x0000029AE002E6E0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029AE002DCE0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029AE002E550, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029AE002E500, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029AE002E5F0, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029AE002EB40, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029AE002EA00, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029AE002E410, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029AE002E0F0, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029AE002E870, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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