Task 38622528

Name p38_A19_A31_r0_1-QUICO_ATM_OpenFF_p38-3-6-RND5776_0
Workunit 31573271
Created 20 Apr 2026, 19:20:08 UTC
Sent 20 Apr 2026, 19:20:17 UTC
Report deadline 25 Apr 2026, 19:20:17 UTC
Received 20 Apr 2026, 21:48:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 2 hours 27 min 39 sec
CPU time 2 hours 20 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.74 MB
Peak swap size 13.16 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:21:13 (158448): wrapper (7.9.26016): starting
12:21:13 (158448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
12:21:14 (158448): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:21:14 (158448): 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
14:48:07 (158448): C:/Windows/system32/cmd.exe exited; CPU time 8437.843750
14:48:07 (158448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 178833401 bytes.
Dumping objects ->
{3835510} normal block at 0x0000029214D20540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x0000029214D204D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x0000029214D20070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x0000029214D203F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000029214D205B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x0000029216B6A0F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000029216B7E520, 102 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) : {3835421} normal block at 0x0000029214D1D620, 8 bytes long.
 Data: <  $ &#146;   > 00 00 24 15 92 02 00 00 
{3834680} normal block at 0x0000029216B7E3C0, 102 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 0x0000029214D1DE40, 8 bytes long.
 Data: < &#151;&#212; &#146;   > 90 97 D4 14 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029214D11BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029214D0ED80, 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 0x0000029214D256C0, 16 bytes long.
 Data: < e&#210; &#146;           > 98 65 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029214D25850, 16 bytes long.
 Data: <pe&#210; &#146;           > 70 65 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029214D20EA0, 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 0x0000029214D25670, 16 bytes long.
 Data: <He&#210; &#146;           > 48 65 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029214D26020, 16 bytes long.
 Data: < e&#210; &#146;           > 20 65 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029214D26070, 16 bytes long.
 Data: <&#248;d&#210; &#146;           > F8 64 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029214D260C0, 16 bytes long.
 Data: <&#208;d&#210; &#146;           > D0 64 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029214D202A0, 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 0x0000029214D25620, 16 bytes long.
 Data: <&#168; &#209; &#146;           > A8 15 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029214D21860, 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 0x0000029214D254E0, 16 bytes long.
 Data: <  &#209; &#146;           > 80 15 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029214D25350, 16 bytes long.
 Data: <X &#209; &#146;           > 58 15 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029214D26110, 16 bytes long.
 Data: <0 &#209; &#146;           > 30 15 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029214D25990, 16 bytes long.
 Data: <  &#209; &#146;           > 08 15 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029214D25760, 16 bytes long.
 Data: <&#224; &#209; &#146;           > E0 14 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029214D25530, 16 bytes long.
 Data: <&#184; &#209; &#146;           > B8 14 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029214D21500, 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 0x0000029214D255D0, 16 bytes long.
 Data: <  &#209; &#146;           > 90 14 D1 14 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029214D11490, 320 bytes long.
 Data: <&#208;U&#210; &#146;     &#210; &#146;   > D0 55 D2 14 92 02 00 00 00 15 D2 14 92 02 00 00 
{276} normal block at 0x0000029214D25FD0, 16 bytes long.
 Data: <&#176;d&#210; &#146;           > B0 64 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029214D25D00, 16 bytes long.
 Data: < d&#210; &#146;           > 88 64 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029214D20A20, 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 0x0000029214D25F30, 16 bytes long.
 Data: <`d&#210; &#146;           > 60 64 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029214D20C00, 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 0x0000029214D25CB0, 16 bytes long.
 Data: <&#168;c&#210; &#146;           > A8 63 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029214D25DF0, 16 bytes long.
 Data: < c&#210; &#146;           > 80 63 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029214D26200, 16 bytes long.
 Data: <Xc&#210; &#146;           > 58 63 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029214D25490, 16 bytes long.
 Data: <0c&#210; &#146;           > 30 63 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029214D252B0, 16 bytes long.
 Data: < c&#210; &#146;           > 08 63 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029214D25C60, 16 bytes long.
 Data: <&#224;b&#210; &#146;           > E0 62 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029214D25EE0, 16 bytes long.
 Data: <  &#210; &#146;           > 10 03 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029214D20310, 40 bytes long.
 Data: <&#224;^&#210; &#146;   &#240;&#160;&#182; &#146;   > E0 5E D2 14 92 02 00 00 F0 A0 B6 16 92 02 00 00 
{262} normal block at 0x0000029214D25C10, 16 bytes long.
 Data: <&#192;b&#210; &#146;           > C0 62 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029214D25440, 16 bytes long.
 Data: < b&#210; &#146;           > 98 62 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029214D20F60, 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 0x0000029214D261B0, 16 bytes long.
 Data: <pb&#210; &#146;           > 70 62 D2 14 92 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029214D26270, 992 bytes long.
 Data: <&#176;a&#210; &#146;   ` &#210; &#146;   > B0 61 D2 14 92 02 00 00 60 0F D2 14 92 02 00 00 
{94} normal block at 0x0000029214D214A0, 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 0x0000029214D1DD50, 16 bytes long.
 Data: <@&#228;&#208; &#146;           > 40 E4 D0 14 92 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029214D0E440, 40 bytes long.
 Data: <P&#221;&#209; &#146;   &#160; &#210; &#146;   > 50 DD D1 14 92 02 00 00 A0 14 D2 14 92 02 00 00 
{71} normal block at 0x0000029214D1D210, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029214D1D8F0, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029214D1DA30, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029214D1DDF0, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029214D1CF90, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029214D1CEF0, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029214D1D8A0, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029214D1D0D0, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029214D1DB20, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029214D1D490, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra