Task 38642539

Name p38_3_A04_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND2128_0
Workunit 31589239
Created 6 May 2026, 16:04:47 UTC
Sent 6 May 2026, 16:04:51 UTC
Report deadline 11 May 2026, 16:04:51 UTC
Received 7 May 2026, 5:31:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642338
Run time 6 hours 37 min 24 sec
CPU time 6 hours 24 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,481.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 630.24 MB
Peak swap size 6.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
11:33:05 (2176): wrapper (7.9.26016): starting
11:33:05 (2176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
11:33:06 (2176): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:33:06 (2176): 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\3\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\3\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835180} normal block at 0x000001D081EFD7B0, 8 bytes long.
 Data: <  ?     > 00 00 3F 82 D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001D081EED960, 1080 bytes long.
 Data: < 6              > D4 36 00 00 CD CD CD CD D4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D081EF1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:14:04 (19028): wrapper (7.9.26016): starting
14:14:04 (19028): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:08:00 (19028): C:/Windows/system32/cmd.exe exited; CPU time 17456.921875
19:08:00 (19028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 278198872 bytes.
Dumping objects ->
{3849952} normal block at 0x00000192D3DE07A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849941} normal block at 0x00000192D3DE0730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849930} normal block at 0x00000192D3DE03B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849919} normal block at 0x00000192D21C67A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849908} normal block at 0x00000192D21C6730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849877} normal block at 0x00000192D3E5ADB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849864} normal block at 0x00000192D21BD590, 8 bytes long.
 Data: <   &#210;&#146;   > 00 00 19 D2 92 01 00 00 
{3848642} normal block at 0x00000192D21BD860, 8 bytes long.
 Data: <P&#229;&#206;&#211;&#146;   > 50 E5 CE D3 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000192D21B0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000192D21B2990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000192D21C7320, 16 bytes long.
 Data: <8~ &#210;&#146;           > 38 7E 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000192D21C7280, 16 bytes long.
 Data: < ~ &#210;&#146;           > 10 7E 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000192D21C1C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000192D21C6F60, 16 bytes long.
 Data: <&#232;} &#210;&#146;           > E8 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000192D21C6BA0, 16 bytes long.
 Data: <&#192;} &#210;&#146;           > C0 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000192D21C6B50, 16 bytes long.
 Data: < } &#210;&#146;           > 98 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192D21C71E0, 16 bytes long.
 Data: <p} &#210;&#146;           > 70 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000192D21C6A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000192D21C6D80, 16 bytes long.
 Data: <&#200;&#244; &#210;&#146;           > C8 F4 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000192D21C15C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000192D21C6D30, 16 bytes long.
 Data: <&#160;&#244; &#210;&#146;           > A0 F4 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192D21C6EC0, 16 bytes long.
 Data: <x&#244; &#210;&#146;           > 78 F4 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192D21C7190, 16 bytes long.
 Data: <P&#244; &#210;&#146;           > 50 F4 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192D21C6F10, 16 bytes long.
 Data: <(&#244; &#210;&#146;           > 28 F4 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192D21C7460, 16 bytes long.
 Data: < &#244; &#210;&#146;           > 00 F4 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192D21C75A0, 16 bytes long.
 Data: <&#216;&#243; &#210;&#146;           > D8 F3 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000192D21C1CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000192D21C7780, 16 bytes long.
 Data: <&#176;&#243; &#210;&#146;           > B0 F3 1A D2 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192D21AF3B0, 320 bytes long.
 Data: < w &#210;&#146;   &#224;  &#210;&#146;   > 80 77 1C D2 92 01 00 00 E0 1C 1C D2 92 01 00 00 
{275} normal block at 0x00000192D21C7730, 16 bytes long.
 Data: <P} &#210;&#146;           > 50 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000192D21C7140, 16 bytes long.
 Data: <(} &#210;&#146;           > 28 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192D21C1E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000192D21C7AA0, 16 bytes long.
 Data: < } &#210;&#146;           > 00 7D 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192D21C14A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000192D21C70A0, 16 bytes long.
 Data: <H| &#210;&#146;           > 48 7C 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192D21C7640, 16 bytes long.
 Data: < | &#210;&#146;           > 20 7C 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000192D21C7A50, 16 bytes long.
 Data: <&#248;{ &#210;&#146;           > F8 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192D21C7A00, 16 bytes long.
 Data: <&#208;{ &#210;&#146;           > D0 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192D21C7230, 16 bytes long.
 Data: <&#168;{ &#210;&#146;           > A8 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000192D21C79B0, 16 bytes long.
 Data: < { &#210;&#146;           > 80 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000192D21C78C0, 16 bytes long.
 Data: <@c &#210;&#146;           > 40 63 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192D21C6340, 40 bytes long.
 Data: <&#192;x &#210;&#146;   &#176;&#173;&#229;&#211;&#146;   > C0 78 1C D2 92 01 00 00 B0 AD E5 D3 92 01 00 00 
{261} normal block at 0x00000192D21C7410, 16 bytes long.
 Data: <`{ &#210;&#146;           > 60 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192D21C6CE0, 16 bytes long.
 Data: <8{ &#210;&#146;           > 38 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192D21C19E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000192D21C7050, 16 bytes long.
 Data: < { &#210;&#146;           > 10 7B 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000192D21C7B10, 992 bytes long.
 Data: <Pp &#210;&#146;   &#224;  &#210;&#146;   > 50 70 1C D2 92 01 00 00 E0 19 1C D2 92 01 00 00 
{93} normal block at 0x00000192D21C1440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000192D21BD4A0, 16 bytes long.
 Data: < e &#210;&#146;           > 00 65 1C D2 92 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000192D21C6500, 40 bytes long.
 Data: <&#160;&#212; &#210;&#146;   @  &#210;&#146;   > A0 D4 1B D2 92 01 00 00 40 14 1C D2 92 01 00 00 
{70} normal block at 0x00000192D21BD900, 16 bytes long.
 Data: < &#234; c&#246;           > 80 EA 14 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000192D21BDEF0, 16 bytes long.
 Data: <@&#233; c&#246;           > 40 E9 14 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000192D21BD360, 16 bytes long.
 Data: <&#248;W c&#246;           > F8 57 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000192D21BE0D0, 16 bytes long.
 Data: <&#216;W c&#246;           > D8 57 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000192D21BD310, 16 bytes long.
 Data: <P  c&#246;           > 50 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000192D21BD540, 16 bytes long.
 Data: <0  c&#246;           > 30 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192D21BDF40, 16 bytes long.
 Data: <&#224;  c&#246;           > E0 02 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192D21BE080, 16 bytes long.
 Data: <   c&#246;           > 10 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192D21BDD10, 16 bytes long.
 Data: <p  c&#246;           > 70 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192D21BDCC0, 16 bytes long.
 Data: < &#192; c&#246;           > 18 C0 0F 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra