Task 38610358

Name tnks2_A05_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND8607_0
Workunit 31563272
Created 15 Apr 2026, 9:08:25 UTC
Sent 15 Apr 2026, 9:08:46 UTC
Report deadline 20 Apr 2026, 9:08:46 UTC
Received 16 Apr 2026, 2:37:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 3 min 55 sec
CPU time 3 hours 42 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 590.72 MB
Peak swap size 12.82 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:34:15 (17212): wrapper (7.9.26016): starting
00:34:15 (17212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
00:34:16 (17212): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:34:16 (17212): 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:\Boinc\005\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:\Boinc\005\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
04:37:23 (17212): C:/Windows/system32/cmd.exe exited; CPU time 13326.031250
04:37:23 (17212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 465577325 bytes.
Dumping objects ->
{3835554} normal block at 0x000001FE1D6C05E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x000001FE1F376CF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001FE1F376B70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x000001FE1F376E70, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x000001FE1F376E10, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x000001FE1D6C0490, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x000001FE1D72A220, 140 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) : {3835465} normal block at 0x000001FE1D6BDC50, 8 bytes long.
 Data: <  i &#254;   > 00 00 69 1D FE 01 00 00 
{3834689} normal block at 0x000001FE1D72A2F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001FE1D6BDD90, 8 bytes long.
 Data: < &#215;j &#254;   > 80 D7 6A 1D FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FE1D6B0CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE1D6B2290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001FE1D6C59E0, 16 bytes long.
 Data: <8fl &#254;           > 38 66 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE1D6C62A0, 16 bytes long.
 Data: < fl &#254;           > 10 66 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE1D6C16C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001FE1D6C5EE0, 16 bytes long.
 Data: <&#232;el &#254;           > E8 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FE1D6C5580, 16 bytes long.
 Data: <&#192;el &#254;           > C0 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE1D6C6160, 16 bytes long.
 Data: < el &#254;           > 98 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE1D6C5990, 16 bytes long.
 Data: <pel &#254;           > 70 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE1D6C0500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001FE1D6C6200, 16 bytes long.
 Data: <&#184; k &#254;           > B8 07 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE1D6C17E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001FE1D6C54E0, 16 bytes long.
 Data: <  k &#254;           > 90 07 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE1D6C5490, 16 bytes long.
 Data: <h k &#254;           > 68 07 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE1D6C5E90, 16 bytes long.
 Data: <@ k &#254;           > 40 07 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE1D6C5440, 16 bytes long.
 Data: <  k &#254;           > 18 07 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE1D6C6020, 16 bytes long.
 Data: <&#240; k &#254;           > F0 06 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE1D6C5B20, 16 bytes long.
 Data: <&#200; k &#254;           > C8 06 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE1D6C0AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001FE1D6C5E40, 16 bytes long.
 Data: <&#160; k &#254;           > A0 06 6B 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE1D6B06A0, 320 bytes long.
 Data: <@^l &#254;   &#192; l &#254;   > 40 5E 6C 1D FE 01 00 00 C0 0A 6C 1D FE 01 00 00 
{276} normal block at 0x000001FE1D6C6110, 16 bytes long.
 Data: <Pel &#254;           > 50 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE1D6C5B70, 16 bytes long.
 Data: <(el &#254;           > 28 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE1D6C1120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001FE1D6C53F0, 16 bytes long.
 Data: < el &#254;           > 00 65 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE1D6C0F40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001FE1D6C53A0, 16 bytes long.
 Data: <Hdl &#254;           > 48 64 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE1D6C61B0, 16 bytes long.
 Data: < dl &#254;           > 20 64 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE1D6C56C0, 16 bytes long.
 Data: <&#248;cl &#254;           > F8 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE1D6C5350, 16 bytes long.
 Data: <&#208;cl &#254;           > D0 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE1D6C5DF0, 16 bytes long.
 Data: <&#168;cl &#254;           > A8 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE1D6C5800, 16 bytes long.
 Data: < cl &#254;           > 80 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE1D6C5D50, 16 bytes long.
 Data: <  l &#254;           > 10 08 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE1D6C0810, 40 bytes long.
 Data: <P]l &#254;     l &#254;   > 50 5D 6C 1D FE 01 00 00 90 04 6C 1D FE 01 00 00 
{262} normal block at 0x000001FE1D6C5A80, 16 bytes long.
 Data: <`cl &#254;           > 60 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE1D6C6250, 16 bytes long.
 Data: <8cl &#254;           > 38 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE1D6C0BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001FE1D6C5C10, 16 bytes long.
 Data: < cl &#254;           > 10 63 6C 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FE1D6C6310, 992 bytes long.
 Data: < \l &#254;   &#224; l &#254;   > 10 5C 6C 1D FE 01 00 00 E0 0B 6C 1D FE 01 00 00 
{94} normal block at 0x000001FE1D6C0EE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001FE1D6BDE80, 16 bytes long.
 Data: < &#193;j &#254;           > 90 C1 6A 1D FE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FE1D6AC190, 40 bytes long.
 Data: < &#222;k &#254;   &#224; l &#254;   > 80 DE 6B 1D FE 01 00 00 E0 0E 6C 1D FE 01 00 00 
{71} normal block at 0x000001FE1D6BDAC0, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE1D6BD3E0, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE1D6BD2A0, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE1D6BDA20, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE1D6BD390, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE1D6BDB10, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FE1D6BDE30, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FE1D6BDFC0, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FE1D6BD5C0, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FE1D6BD200, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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