Task 38642207

Name p38_3_A17_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND4873_1
Workunit 31586863
Created 5 May 2026, 16:46:38 UTC
Sent 5 May 2026, 16:46:50 UTC
Report deadline 10 May 2026, 16:46:50 UTC
Received 12 May 2026, 9:35:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604417
Run time 2 hours 37 min 47 sec
CPU time 2 hours 37 min 47 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 52,849.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.59 MB
Peak swap size 6.99 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:47:36 (32972): wrapper (7.9.26016): starting
18:47:36 (32972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
18:47:37 (32972): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:47:37 (32972): 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\1\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\1\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
21:24:07 (32972): C:/Windows/system32/cmd.exe exited; CPU time 9467.812500
21:24:07 (32972): 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: 236154483 bytes.
Dumping objects ->
{3835282} normal block at 0x00000207E6522740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x00000207E6522510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000207E64DBF10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x00000207E64DBEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000207E64DBFF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x00000207E821C2E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000207E6527530, 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) : {3835193} normal block at 0x00000207E64D2FB0, 8 bytes long.
 Data: <   &#232;    > 00 00 0A E8 07 02 00 00 
{3834565} normal block at 0x00000207E6526AA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000207E64D3460, 8 bytes long.
 Data: <  '&#232;    > 20 B2 27 E8 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000207E64C6BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207E64C8210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000207E64DCAC0, 16 bytes long.
 Data: < &#217;M&#230;            > 98 D9 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207E64DD330, 16 bytes long.
 Data: <p&#217;M&#230;            > 70 D9 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207E64D83E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000207E64DD1F0, 16 bytes long.
 Data: <H&#217;M&#230;            > 48 D9 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207E64DD240, 16 bytes long.
 Data: < &#217;M&#230;            > 20 D9 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207E64DCA70, 16 bytes long.
 Data: <&#248;&#216;M&#230;            > F8 D8 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207E64DD150, 16 bytes long.
 Data: <&#208;&#216;M&#230;            > D0 D8 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207E64DC450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000207E64DCED0, 16 bytes long.
 Data: <x L&#230;            > 78 13 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207E64D85C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000207E64DD100, 16 bytes long.
 Data: <P L&#230;            > 50 13 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207E64DCD40, 16 bytes long.
 Data: <( L&#230;            > 28 13 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207E64DD1A0, 16 bytes long.
 Data: <  L&#230;            > 00 13 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207E64DD290, 16 bytes long.
 Data: <&#216; L&#230;            > D8 12 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207E64DCD90, 16 bytes long.
 Data: <&#176; L&#230;            > B0 12 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207E64DD560, 16 bytes long.
 Data: <  L&#230;            > 88 12 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207E64D8AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000207E64DCCF0, 16 bytes long.
 Data: <` L&#230;            > 60 12 4C E6 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207E64C1260, 320 bytes long.
 Data: <&#240;&#204;M&#230;    &#160;&#138;M&#230;    > F0 CC 4D E6 07 02 00 00 A0 8A 4D E6 07 02 00 00 
{272} normal block at 0x00000207E64DCA20, 16 bytes long.
 Data: <&#176;&#216;M&#230;            > B0 D8 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207E64DC6B0, 16 bytes long.
 Data: < &#216;M&#230;            > 88 D8 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207E64D8620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000207E64DC7F0, 16 bytes long.
 Data: <`&#216;M&#230;            > 60 D8 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207E64D8B60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000207E64DCCA0, 16 bytes long.
 Data: <&#168;&#215;M&#230;            > A8 D7 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207E64DC9D0, 16 bytes long.
 Data: < &#215;M&#230;            > 80 D7 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207E64DCDE0, 16 bytes long.
 Data: <X&#215;M&#230;            > 58 D7 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207E64DCBB0, 16 bytes long.
 Data: <0&#215;M&#230;            > 30 D7 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207E64DD470, 16 bytes long.
 Data: < &#215;M&#230;            > 08 D7 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207E64DCC50, 16 bytes long.
 Data: <&#224;&#214;M&#230;            > E0 D6 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207E64DD0B0, 16 bytes long.
 Data: <&#208;&#192;M&#230;            > D0 C0 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207E64DC0D0, 40 bytes long.
 Data: <&#176;&#208;M&#230;    &#224;&#194;!&#232;    > B0 D0 4D E6 07 02 00 00 E0 C2 21 E8 07 02 00 00 
{258} normal block at 0x00000207E64DD5B0, 16 bytes long.
 Data: <&#192;&#214;M&#230;            > C0 D6 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000207E64DCE80, 16 bytes long.
 Data: < &#214;M&#230;            > 98 D6 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207E64D8C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000207E64DCE30, 16 bytes long.
 Data: <p&#214;M&#230;            > 70 D6 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000207E64DD670, 992 bytes long.
 Data: <0&#206;M&#230;     &#140;M&#230;    > 30 CE 4D E6 07 02 00 00 20 8C 4D E6 07 02 00 00 
{90} normal block at 0x00000207E64D8A40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000207E64D2C40, 16 bytes long.
 Data: <`&#192;M&#230;            > 60 C0 4D E6 07 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000207E64DC060, 40 bytes long.
 Data: <@,M&#230;    @&#138;M&#230;    > 40 2C 4D E6 07 02 00 00 40 8A 4D E6 07 02 00 00 
{67} normal block at 0x00000207E64D3280, 16 bytes long.
 Data: < &#234;&#157;A&#247;           > 80 EA 9D 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207E64D30F0, 16 bytes long.
 Data: <@&#233;&#157;A&#247;           > 40 E9 9D 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207E64D37D0, 16 bytes long.
 Data: <&#248;W&#154;A&#247;           > F8 57 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207E64D2D30, 16 bytes long.
 Data: <&#216;W&#154;A&#247;           > D8 57 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207E64D3190, 16 bytes long.
 Data: <P &#154;A&#247;           > 50 04 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207E64D3500, 16 bytes long.
 Data: <0 &#154;A&#247;           > 30 04 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207E64D3690, 16 bytes long.
 Data: <&#224; &#154;A&#247;           > E0 02 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207E64D2CE0, 16 bytes long.
 Data: <  &#154;A&#247;           > 10 04 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000207E64D2BF0, 16 bytes long.
 Data: <p &#154;A&#247;           > 70 04 9A 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000207E64D30A0, 16 bytes long.
 Data: < &#192; A&#247;           > 18 C0 98 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra