Task 38602228

Name MCL1_A15_A23_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND1688_0
Workunit 31556670
Created 9 Apr 2026, 23:01:16 UTC
Sent 9 Apr 2026, 23:01:22 UTC
Report deadline 14 Apr 2026, 23:01:22 UTC
Received 10 Apr 2026, 1:40:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 32 min 8 sec
CPU time 2 hours 32 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.35 MB
Peak swap size 6.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:12:21 (16388): wrapper (7.9.26016): starting
01:12:21 (16388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A23_0.pdb
QB_A15_A23_0.xml
QB_A15_A23.inpcrd
QB_A15_A23_input.yaml
QB_A15_A23.pdb
QB_A15_A23.prmtop
QB_A15_A23_sys.xml
run.bat
run.sh
01:12:22 (16388): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:12:22 (16388): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:40:02 (16388): C:/Windows/system32/cmd.exe exited; CPU time 9128.484375
03:40:02 (16388): 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: 115621117 bytes.
Dumping objects ->
{3835213} normal block at 0x000001DF20DC0AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001DF20DC1100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001DF20DC1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835180} normal block at 0x000001DF20DC0E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001DF20DC0A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835138} normal block at 0x000001DF20EFB600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835127} normal block at 0x000001DF20EF07F0, 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) : {3835124} normal block at 0x000001DF1F3072F0, 8 bytes long.
 Data: <  &#221; &#223;   > 00 00 DD 20 DF 01 00 00 
{3834527} normal block at 0x000001DF20EF0720, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001DF1F307430, 8 bytes long.
 Data: < &#233;> &#223;   > 80 E9 3E 1F DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001DF1F310E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF1F2F8DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001DF1F312980, 16 bytes long.
 Data: <&#216;61 &#223;           > D8 36 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DF1F3128E0, 16 bytes long.
 Data: <&#176;61 &#223;           > B0 36 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF1F30D5B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001DF1F312890, 16 bytes long.
 Data: < 61 &#223;           > 88 36 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF1F312840, 16 bytes long.
 Data: <`61 &#223;           > 60 36 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF1F3127F0, 16 bytes long.
 Data: <861 &#223;           > 38 36 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF1F312160, 16 bytes long.
 Data: < 61 &#223;           > 10 36 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF1F30C190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001DF1F3127A0, 16 bytes long.
 Data: <&#184;&#208;0 &#223;           > B8 D0 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF1F30DA90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001DF1F311F80, 16 bytes long.
 Data: < &#208;0 &#223;           > 90 D0 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF1F312A70, 16 bytes long.
 Data: <h&#208;0 &#223;           > 68 D0 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DF1F312610, 16 bytes long.
 Data: <@&#208;0 &#223;           > 40 D0 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF1F312480, 16 bytes long.
 Data: < &#208;0 &#223;           > 18 D0 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF1F312750, 16 bytes long.
 Data: <&#240;&#207;0 &#223;           > F0 CF 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DF1F3123E0, 16 bytes long.
 Data: <&#200;&#207;0 &#223;           > C8 CF 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF1F30D370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001DF1F312D40, 16 bytes long.
 Data: <&#160;&#207;0 &#223;           > A0 CF 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF1F30CFA0, 320 bytes long.
 Data: <@-1 &#223;   p&#211;0 &#223;   > 40 2D 31 1F DF 01 00 00 70 D3 30 1F DF 01 00 00 
{268} normal block at 0x000001DF1F312070, 16 bytes long.
 Data: <&#240;51 &#223;           > F0 35 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DF1F312390, 16 bytes long.
 Data: <&#200;51 &#223;           > C8 35 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF1F30D670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001DF1F312BB0, 16 bytes long.
 Data: <&#160;51 &#223;           > A0 35 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DF1F30D430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001DF1F311E40, 16 bytes long.
 Data: <&#232;41 &#223;           > E8 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF1F3122A0, 16 bytes long.
 Data: <&#192;41 &#223;           > C0 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DF1F312250, 16 bytes long.
 Data: < 41 &#223;           > 98 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF1F3125C0, 16 bytes long.
 Data: <p41 &#223;           > 70 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DF1F311EE0, 16 bytes long.
 Data: <H41 &#223;           > 48 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DF1F312700, 16 bytes long.
 Data: < 41 &#223;           > 20 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DF1F311E90, 16 bytes long.
 Data: <`&#191;0 &#223;           > 60 BF 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DF1F30BF60, 40 bytes long.
 Data: <  1 &#223;    &#182;&#239; &#223;   > 90 1E 31 1F DF 01 00 00 00 B6 EF 20 DF 01 00 00 
{254} normal block at 0x000001DF1F312200, 16 bytes long.
 Data: < 41 &#223;           > 00 34 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DF1F312110, 16 bytes long.
 Data: <&#216;31 &#223;           > D8 33 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DF1F30D4F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001DF1F312020, 16 bytes long.
 Data: <&#176;31 &#223;           > B0 33 31 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DF1F3133B0, 992 bytes long.
 Data: <  1 &#223;   &#240;&#212;0 &#223;   > 20 20 31 1F DF 01 00 00 F0 D4 30 1F DF 01 00 00 
{86} normal block at 0x000001DF1F30D310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001DF1F307930, 16 bytes long.
 Data: <@&#192;0 &#223;           > 40 C0 30 1F DF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001DF1F30C040, 40 bytes long.
 Data: <0y0 &#223;    &#211;0 &#223;   > 30 79 30 1F DF 01 00 00 10 D3 30 1F DF 01 00 00 
{63} normal block at 0x000001DF1F3072A0, 16 bytes long.
 Data: < &#234;&#205;[&#246;           > 80 EA CD 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF1F3080B0, 16 bytes long.
 Data: <@&#233;&#205;[&#246;           > 40 E9 CD 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF1F3074D0, 16 bytes long.
 Data: <&#248;W&#202;[&#246;           > F8 57 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DF1F3076B0, 16 bytes long.
 Data: <&#216;W&#202;[&#246;           > D8 57 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DF1F307980, 16 bytes long.
 Data: <P &#202;[&#246;           > 50 04 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DF1F307E30, 16 bytes long.
 Data: <0 &#202;[&#246;           > 30 04 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DF1F307A20, 16 bytes long.
 Data: <&#224; &#202;[&#246;           > E0 02 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DF1F307F20, 16 bytes long.
 Data: <  &#202;[&#246;           > 10 04 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DF1F307D90, 16 bytes long.
 Data: <p &#202;[&#246;           > 70 04 CA 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DF1F307520, 16 bytes long.
 Data: < &#192;&#200;[&#246;           > 18 C0 C8 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra