Task 38622012

Name tnks2_A27_A05_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9122_0
Workunit 31572840
Created 20 Apr 2026, 12:55:24 UTC
Sent 20 Apr 2026, 12:55:29 UTC
Report deadline 25 Apr 2026, 12:55:29 UTC
Received 20 Apr 2026, 19:18:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643562
Run time 6 hours 13 min 19 sec
CPU time 6 hours 6 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.49 MB
Peak swap size 6.57 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:05:28 (15196): wrapper (7.9.26016): starting
15:05:28 (15196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
15:05:29 (15196): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:05:29 (15196): 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\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:\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
21:17:52 (15196): C:/Windows/system32/cmd.exe exited; CPU time 22016.703125
21:17:52 (15196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 305725389 bytes.
Dumping objects ->
{3835262} normal block at 0x000001CE6545A510, 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 0x000001CE6545A890, 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 0x000001CE6545A0B0, 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 0x000001CE6545A270, 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 0x000001CE65434DC0, 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 0x000001CE670E8EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001CE6549A940, 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) : {3835173} normal block at 0x000001CE6542E080, 8 bytes long.
 Data: <  >e&#206;   > 00 00 3E 65 CE 01 00 00 
{3834566} normal block at 0x000001CE65499F80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001CE6542D400, 8 bytes long.
 Data: <&#224;&#216;Ae&#206;   > E0 D8 41 65 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CE65420CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CE654222D0, 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 0x000001CE65435BF0, 16 bytes long.
 Data: <8iCe&#206;           > 38 69 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CE65435E70, 16 bytes long.
 Data: < iCe&#206;           > 10 69 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE6542FA30, 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 0x000001CE65435B00, 16 bytes long.
 Data: <&#232;hCe&#206;           > E8 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CE65435AB0, 16 bytes long.
 Data: <&#192;hCe&#206;           > C0 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE65435970, 16 bytes long.
 Data: < hCe&#206;           > 98 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE654358D0, 16 bytes long.
 Data: <phCe&#206;           > 70 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE65434A40, 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 0x000001CE654361E0, 16 bytes long.
 Data: <x&#182;Ae&#206;           > 78 B6 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE6542F7F0, 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 0x000001CE65435BA0, 16 bytes long.
 Data: <P&#182;Ae&#206;           > 50 B6 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE65435CE0, 16 bytes long.
 Data: <(&#182;Ae&#206;           > 28 B6 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE65435880, 16 bytes long.
 Data: < &#182;Ae&#206;           > 00 B6 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE654365A0, 16 bytes long.
 Data: <&#216;&#181;Ae&#206;           > D8 B5 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE65435790, 16 bytes long.
 Data: <&#176;&#181;Ae&#206;           > B0 B5 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE654356F0, 16 bytes long.
 Data: < &#181;Ae&#206;           > 88 B5 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE65430090, 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 0x000001CE65436280, 16 bytes long.
 Data: <`&#181;Ae&#206;           > 60 B5 41 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE6541B560, 320 bytes long.
 Data: < bCe&#206;     Ce&#206;   > 80 62 43 65 CE 01 00 00 90 00 43 65 CE 01 00 00 
{280} normal block at 0x000001CE65435E20, 16 bytes long.
 Data: <PhCe&#206;           > 50 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE65435920, 16 bytes long.
 Data: <(hCe&#206;           > 28 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE654300F0, 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 0x000001CE65436550, 16 bytes long.
 Data: < hCe&#206;           > 00 68 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE6542F970, 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 0x000001CE65435B50, 16 bytes long.
 Data: <HgCe&#206;           > 48 67 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE65436500, 16 bytes long.
 Data: < gCe&#206;           > 20 67 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE654357E0, 16 bytes long.
 Data: <&#248;fCe&#206;           > F8 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE654359C0, 16 bytes long.
 Data: <&#208;fCe&#206;           > D0 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE65436370, 16 bytes long.
 Data: <&#168;fCe&#206;           > A8 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE65435A10, 16 bytes long.
 Data: < fCe&#206;           > 80 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE65435A60, 16 bytes long.
 Data: < OCe&#206;           > 80 4F 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE65434F80, 40 bytes long.
 Data: <`ZCe&#206;   &#192;&#142; g&#206;   > 60 5A 43 65 CE 01 00 00 C0 8E 0E 67 CE 01 00 00 
{266} normal block at 0x000001CE654356A0, 16 bytes long.
 Data: <`fCe&#206;           > 60 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE65436410, 16 bytes long.
 Data: <8fCe&#206;           > 38 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE6542FF70, 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 0x000001CE65435D80, 16 bytes long.
 Data: < fCe&#206;           > 10 66 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE65436610, 992 bytes long.
 Data: < ]Ce&#206;   p Be&#206;   > 80 5D 43 65 CE 01 00 00 70 FF 42 65 CE 01 00 00 
{98} normal block at 0x000001CE6542FC70, 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 0x000001CE6542D450, 16 bytes long.
 Data: <@QCe&#206;           > 40 51 43 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001CE65435140, 40 bytes long.
 Data: <P&#212;Be&#206;   p&#252;Be&#206;   > 50 D4 42 65 CE 01 00 00 70 FC 42 65 CE 01 00 00 
{75} normal block at 0x000001CE6542E0D0, 16 bytes long.
 Data: < &#234;&#177;`&#247;           > 80 EA B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CE6542D8B0, 16 bytes long.
 Data: <@&#233;&#177;`&#247;           > 40 E9 B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CE6542D5E0, 16 bytes long.
 Data: <&#248;W&#174;`&#247;           > F8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CE6542E120, 16 bytes long.
 Data: <&#216;W&#174;`&#247;           > D8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE6542DCC0, 16 bytes long.
 Data: <P &#174;`&#247;           > 50 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE6542E210, 16 bytes long.
 Data: <0 &#174;`&#247;           > 30 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE6542DE50, 16 bytes long.
 Data: <&#224; &#174;`&#247;           > E0 02 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE6542D860, 16 bytes long.
 Data: <  &#174;`&#247;           > 10 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE6542D360, 16 bytes long.
 Data: <p &#174;`&#247;           > 70 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE6542E1C0, 16 bytes long.
 Data: < &#192;&#172;`&#247;           > 18 C0 AC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra