Task 38623967

Name tnks2_A26_A08_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9091_0
Workunit 31574495
Created 22 Apr 2026, 5:56:23 UTC
Sent 22 Apr 2026, 5:56:33 UTC
Report deadline 27 Apr 2026, 5:56:33 UTC
Received 22 Apr 2026, 9:04:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 7 min 18 sec
CPU time 3 hours 7 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.41 MB
Peak swap size 6.68 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:57:36 (22552): wrapper (7.9.26016): starting
07:57:36 (22552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
07:57:37 (22552): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:57:37 (22552): 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\2\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\2\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
11:03:35 (22552): C:/Windows/system32/cmd.exe exited; CPU time 11238.812500
11:03:35 (22552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 203959657 bytes.
Dumping objects ->
{3835260} normal block at 0x000002157B317290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002157B316DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002157B3168F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000002157B316B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002157B3169D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000002157CF6BEC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000002157CF43E50, 141 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) : {3835171} normal block at 0x000002157B2E7110, 8 bytes long.
 Data: <  &#210;|    > 00 00 D2 7C 15 02 00 00 
{3834557} normal block at 0x000002157CF44740, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002157B2E73E0, 8 bytes long.
 Data: < &#148; }    > 90 94 07 7D 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002157B2F1AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002157B2D61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002157B2F3660, 16 bytes long.
 Data: <XB/{            > 58 42 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002157B2F2B70, 16 bytes long.
 Data: <0B/{            > 30 42 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002157B2EC0C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002157B2F2E90, 16 bytes long.
 Data: < B/{            > 08 42 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002157B2F3840, 16 bytes long.
 Data: <&#224;A/{            > E0 41 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002157B2F3610, 16 bytes long.
 Data: <&#184;A/{            > B8 41 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002157B2F35C0, 16 bytes long.
 Data: < A/{            > 90 41 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002157B2EDDB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002157B2F32F0, 16 bytes long.
 Data: <Ha-{            > 48 61 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002157B2EC000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002157B2F31B0, 16 bytes long.
 Data: < a-{            > 20 61 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002157B2F37A0, 16 bytes long.
 Data: <&#248;`-{            > F8 60 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002157B2F3520, 16 bytes long.
 Data: <&#208;`-{            > D0 60 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002157B2F34D0, 16 bytes long.
 Data: <&#168;`-{            > A8 60 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002157B2F3A20, 16 bytes long.
 Data: < `-{            > 80 60 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002157B2F2E40, 16 bytes long.
 Data: <X`-{            > 58 60 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002157B2EBBE0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002157B2F3480, 16 bytes long.
 Data: <0`-{            > 30 60 2D 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002157B2D6030, 320 bytes long.
 Data: < 4/{    &#224;&#187;.{    > 80 34 2F 7B 15 02 00 00 E0 BB 2E 7B 15 02 00 00 
{274} normal block at 0x000002157B2F3160, 16 bytes long.
 Data: <pA/{            > 70 41 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002157B2F3390, 16 bytes long.
 Data: <HA/{            > 48 41 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002157B2EC300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002157B2F3250, 16 bytes long.
 Data: < A/{            > 20 41 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002157B2EC1E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002157B2F3070, 16 bytes long.
 Data: <h@/{            > 68 40 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002157B2F3570, 16 bytes long.
 Data: <@@/{            > 40 40 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002157B2F2F80, 16 bytes long.
 Data: < @/{            > 18 40 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002157B2F3110, 16 bytes long.
 Data: <&#240;?/{            > F0 3F 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002157B2F2EE0, 16 bytes long.
 Data: <&#200;?/{            > C8 3F 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002157B2F3430, 16 bytes long.
 Data: <&#160;?/{            > A0 3F 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002157B2F2D00, 16 bytes long.
 Data: <@&#221;.{            > 40 DD 2E 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002157B2EDD40, 40 bytes long.
 Data: < -/{    &#192;&#190;&#246;|    > 00 2D 2F 7B 15 02 00 00 C0 BE F6 7C 15 02 00 00 
{260} normal block at 0x000002157B2F39D0, 16 bytes long.
 Data: < ?/{            > 80 3F 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002157B2F2DF0, 16 bytes long.
 Data: <X?/{            > 58 3F 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002157B2EC540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002157B2F3020, 16 bytes long.
 Data: <0?/{            > 30 3F 2F 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002157B2F3F30, 992 bytes long.
 Data: < 0/{    @&#197;.{    > 20 30 2F 7B 15 02 00 00 40 C5 2E 7B 15 02 00 00 
{92} normal block at 0x000002157B2EBB20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002157B2E6F80, 16 bytes long.
 Data: < &#222;.{            > 90 DE 2E 7B 15 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002157B2EDE90, 40 bytes long.
 Data: < o.{     &#187;.{    > 80 6F 2E 7B 15 02 00 00 20 BB 2E 7B 15 02 00 00 
{69} normal block at 0x000002157B2E7520, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002157B2E7930, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002157B2E7980, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002157B2E7A70, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002157B2E7390, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002157B2E6DF0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002157B2E72A0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002157B2E6D50, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002157B2E6D00, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002157B2E7340, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra