Task 38613774

Name MCL1_A15_A23_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND6100_1
Workunit 31563262
Created 17 Apr 2026, 1:30:22 UTC
Sent 17 Apr 2026, 1:30:27 UTC
Report deadline 22 Apr 2026, 1:30:27 UTC
Received 17 Apr 2026, 17:15:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652012
Run time 9 hours 24 min 2 sec
CPU time 9 hours 19 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,143.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.82 MB
Peak swap size 4.91 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:20:58 (3544): wrapper (7.9.26016): starting
12:20:58 (3544): 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
12:20:59 (3544): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:20:59 (3544): 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 'D:\BOINCDATA\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 'D:\BOINCDATA\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.
21:50:59 (11008): wrapper (7.9.26016): starting
21:50:59 (11008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINCDATA\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:12:33 (11008): C:/Windows/system32/cmd.exe exited; CPU time 8501.843750
00:12:33 (11008): 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: 101701022 bytes.
Dumping objects ->
{3849989} normal block at 0x000002CA6BB561D0, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3849978} normal block at 0x000002CA6D7C4110, 32 bytes long.
 Data: <HOME=D:\BOINCDAT> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3849967} normal block at 0x000002CA6D7C33F0, 32 bytes long.
 Data: <TMP=D:\BOINCDATA> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 41 
{3849956} normal block at 0x000002CA6D7C4530, 32 bytes long.
 Data: <TEMP=D:\BOINCDAT> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3849945} normal block at 0x000002CA6D7C34B0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3849914} normal block at 0x000002CA6BB55C90, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3849903} normal block at 0x000002CA6BB926E0, 180 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) : {3849900} normal block at 0x000002CA6BB26D00, 8 bytes long.
 Data: <  &#173;k&#202;   > 00 00 AD 6B CA 02 00 00 
{3849259} normal block at 0x000002CA6BB927D0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848630} normal block at 0x000002CA6BB26800, 8 bytes long.
 Data: <&#160;"}m&#202;   > A0 22 7D 6D CA 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002CA6BB31500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CA6BB15C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002CA6BB329A0, 16 bytes long.
 Data: <&#248;5&#179;k&#202;           > F8 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CA6BB33080, 16 bytes long.
 Data: <&#208;5&#179;k&#202;           > D0 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CA6BB2CF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002CA6BB32FE0, 16 bytes long.
 Data: <&#168;5&#179;k&#202;           > A8 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CA6BB331C0, 16 bytes long.
 Data: < 5&#179;k&#202;           > 80 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CA6BB33260, 16 bytes long.
 Data: <X5&#179;k&#202;           > 58 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CA6BB330D0, 16 bytes long.
 Data: <05&#179;k&#202;           > 30 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CA6BB2B110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002CA6BB33170, 16 bytes long.
 Data: <&#200;[&#177;k&#202;           > C8 5B B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CA6BB2CD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002CA6BB32950, 16 bytes long.
 Data: <&#160;[&#177;k&#202;           > A0 5B B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CA6BB32DB0, 16 bytes long.
 Data: <x[&#177;k&#202;           > 78 5B B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CA6BB32900, 16 bytes long.
 Data: <P[&#177;k&#202;           > 50 5B B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CA6BB32810, 16 bytes long.
 Data: <([&#177;k&#202;           > 28 5B B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CA6BB327C0, 16 bytes long.
 Data: < [&#177;k&#202;           > 00 5B B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CA6BB32770, 16 bytes long.
 Data: <&#216;Z&#177;k&#202;           > D8 5A B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CA6BB2D0D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002CA6BB32EF0, 16 bytes long.
 Data: <&#176;Z&#177;k&#202;           > B0 5A B1 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CA6BB15AB0, 320 bytes long.
 Data: <&#240;.&#179;k&#202;   &#208;&#208;&#178;k&#202;   > F0 2E B3 6B CA 02 00 00 D0 D0 B2 6B CA 02 00 00 
{269} normal block at 0x000002CA6BB32630, 16 bytes long.
 Data: < 5&#179;k&#202;           > 10 35 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CA6BB32EA0, 16 bytes long.
 Data: <&#232;4&#179;k&#202;           > E8 34 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CA6BB2CDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002CA6BB325E0, 16 bytes long.
 Data: <&#192;4&#179;k&#202;           > C0 34 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CA6BB2CCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002CA6BB32360, 16 bytes long.
 Data: < 4&#179;k&#202;           > 08 34 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CA6BB32860, 16 bytes long.
 Data: <&#224;3&#179;k&#202;           > E0 33 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CA6BB32F40, 16 bytes long.
 Data: <&#184;3&#179;k&#202;           > B8 33 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CA6BB32E50, 16 bytes long.
 Data: < 3&#179;k&#202;           > 90 33 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CA6BB33120, 16 bytes long.
 Data: <h3&#179;k&#202;           > 68 33 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CA6BB32B80, 16 bytes long.
 Data: <@3&#179;k&#202;           > 40 33 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CA6BB32720, 16 bytes long.
 Data: < &#180;&#178;k&#202;           > 20 B4 B2 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CA6BB2B420, 40 bytes long.
 Data: < '&#179;k&#202;    \&#181;k&#202;   > 20 27 B3 6B CA 02 00 00 90 5C B5 6B CA 02 00 00 
{255} normal block at 0x000002CA6BB33030, 16 bytes long.
 Data: < 3&#179;k&#202;           > 20 33 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002CA6BB328B0, 16 bytes long.
 Data: <&#248;2&#179;k&#202;           > F8 32 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CA6BB2D370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002CA6BB32B30, 16 bytes long.
 Data: <&#208;2&#179;k&#202;           > D0 32 B3 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002CA6BB332D0, 992 bytes long.
 Data: <0+&#179;k&#202;   p&#211;&#178;k&#202;   > 30 2B B3 6B CA 02 00 00 70 D3 B2 6B CA 02 00 00 
{87} normal block at 0x000002CA6BB2C890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002CA6BB267B0, 16 bytes long.
 Data: <`&#178;&#178;k&#202;           > 60 B2 B2 6B CA 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002CA6BB2B260, 40 bytes long.
 Data: <&#176;g&#178;k&#202;    &#200;&#178;k&#202;   > B0 67 B2 6B CA 02 00 00 90 C8 B2 6B CA 02 00 00 
{64} normal block at 0x000002CA6BB26CB0, 16 bytes long.
 Data: < &#234; x&#247;           > 80 EA 18 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CA6BB26DF0, 16 bytes long.
 Data: <@&#233; x&#247;           > 40 E9 18 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CA6BB26760, 16 bytes long.
 Data: <&#248;W x&#247;           > F8 57 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CA6BB26DA0, 16 bytes long.
 Data: <&#216;W x&#247;           > D8 57 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CA6BB27070, 16 bytes long.
 Data: <P  x&#247;           > 50 04 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CA6BB26850, 16 bytes long.
 Data: <0  x&#247;           > 30 04 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CA6BB26FD0, 16 bytes long.
 Data: <&#224;  x&#247;           > E0 02 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CA6BB26F30, 16 bytes long.
 Data: <   x&#247;           > 10 04 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002CA6BB26670, 16 bytes long.
 Data: <p  x&#247;           > 70 04 15 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002CA6BB26F80, 16 bytes long.
 Data: < &#192; x&#247;           > 18 C0 13 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra