Task 38626224

Name MCL1_RE_A06_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND3775_0
Workunit 31576331
Created 24 Apr 2026, 9:04:54 UTC
Sent 24 Apr 2026, 9:05:42 UTC
Report deadline 29 Apr 2026, 9:05:42 UTC
Received 24 Apr 2026, 13:10:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 4 hours 3 min 19 sec
CPU time 4 hours 0 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.53 MB
Peak swap size 12.62 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:08:12 (18980): wrapper (7.9.26016): starting
11:08:12 (18980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
11:08:14 (18980): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:08:14 (18980): 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
15:10:06 (18980): C:/Windows/system32/cmd.exe exited; CPU time 14404.281250
15:10:06 (18980): 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: 186375731 bytes.
Dumping objects ->
{3835247} normal block at 0x00000245C9E08A20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000245C7FE4DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000245C7FE4AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x00000245C7FE4A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000245C7FE49C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x00000245C9E1B480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x00000245C9E2EC00, 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) : {3835158} normal block at 0x00000245C7FDD4C0, 8 bytes long.
 Data: <  i&#200;E   > 00 00 69 C8 45 02 00 00 
{3834544} normal block at 0x00000245C9E2E680, 102 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 0x00000245C7FDD060, 8 bytes long.
 Data: <P&#213;&#252;&#199;E   > 50 D5 FC C7 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000245C7FD0A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245C7FD2060, 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 0x00000245C7FE5D70, 16 bytes long.
 Data: <&#248;f&#254;&#199;E           > F8 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245C7FE55F0, 16 bytes long.
 Data: <&#208;f&#254;&#199;E           > D0 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000245C7FE1120, 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 0x00000245C7FE5D20, 16 bytes long.
 Data: <&#168;f&#254;&#199;E           > A8 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000245C7FE5550, 16 bytes long.
 Data: < f&#254;&#199;E           > 80 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000245C7FE6040, 16 bytes long.
 Data: <Xf&#254;&#199;E           > 58 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245C7FE5EB0, 16 bytes long.
 Data: <0f&#254;&#199;E           > 30 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245C7FE4E90, 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 0x00000245C7FE5C80, 16 bytes long.
 Data: <  &#253;&#199;E           > 88 05 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245C7FE0CA0, 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 0x00000245C7FE55A0, 16 bytes long.
 Data: <` &#253;&#199;E           > 60 05 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000245C7FE5870, 16 bytes long.
 Data: <8 &#253;&#199;E           > 38 05 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000245C7FE6360, 16 bytes long.
 Data: <  &#253;&#199;E           > 10 05 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000245C7FE5AA0, 16 bytes long.
 Data: <&#232; &#253;&#199;E           > E8 04 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000245C7FE59B0, 16 bytes long.
 Data: <&#192; &#253;&#199;E           > C0 04 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245C7FE5E60, 16 bytes long.
 Data: <  &#253;&#199;E           > 98 04 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000245C7FE0D60, 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 0x00000245C7FE6270, 16 bytes long.
 Data: <p &#253;&#199;E           > 70 04 FD C7 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000245C7FD0470, 320 bytes long.
 Data: <pb&#254;&#199;E   ` &#254;&#199;E   > 70 62 FE C7 45 02 00 00 60 0D FE C7 45 02 00 00 
{268} normal block at 0x00000245C7FE5910, 16 bytes long.
 Data: < f&#254;&#199;E           > 10 66 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245C7FE6310, 16 bytes long.
 Data: <&#232;e&#254;&#199;E           > E8 65 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000245C7FE1000, 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 0x00000245C7FE60E0, 16 bytes long.
 Data: <&#192;e&#254;&#199;E           > C0 65 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245C7FE08E0, 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 0x00000245C7FE5B90, 16 bytes long.
 Data: < e&#254;&#199;E           > 08 65 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000245C7FE5460, 16 bytes long.
 Data: <&#224;d&#254;&#199;E           > E0 64 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245C7FE5730, 16 bytes long.
 Data: <&#184;d&#254;&#199;E           > B8 64 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000245C7FE5F50, 16 bytes long.
 Data: < d&#254;&#199;E           > 90 64 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000245C7FE5410, 16 bytes long.
 Data: <hd&#254;&#199;E           > 68 64 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000245C7FE54B0, 16 bytes long.
 Data: <@d&#254;&#199;E           > 40 64 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000245C7FE5820, 16 bytes long.
 Data: <&#240;K&#254;&#199;E           > F0 4B FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000245C7FE4BF0, 40 bytes long.
 Data: < X&#254;&#199;E    &#180;&#225;&#201;E   > 20 58 FE C7 45 02 00 00 80 B4 E1 C9 45 02 00 00 
{254} normal block at 0x00000245C7FE5DC0, 16 bytes long.
 Data: < d&#254;&#199;E           > 20 64 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000245C7FE5500, 16 bytes long.
 Data: <&#248;c&#254;&#199;E           > F8 63 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000245C7FE07C0, 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 0x00000245C7FE5A50, 16 bytes long.
 Data: <&#208;c&#254;&#199;E           > D0 63 FE C7 45 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000245C7FE63D0, 992 bytes long.
 Data: <PZ&#254;&#199;E   &#192; &#254;&#199;E   > 50 5A FE C7 45 02 00 00 C0 07 FE C7 45 02 00 00 
{86} normal block at 0x00000245C7FE0880, 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 0x00000245C7FDD6F0, 16 bytes long.
 Data: < &#236;&#252;&#199;E           > 20 EC FC C7 45 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000245C7FCEC20, 40 bytes long.
 Data: <&#240;&#214;&#253;&#199;E     &#254;&#199;E   > F0 D6 FD C7 45 02 00 00 80 08 FE C7 45 02 00 00 
{63} normal block at 0x00000245C7FDD010, 16 bytes long.
 Data: < &#234;]Z&#246;           > 80 EA 5D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245C7FDD8D0, 16 bytes long.
 Data: <@&#233;]Z&#246;           > 40 E9 5D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000245C7FDCFC0, 16 bytes long.
 Data: <&#248;WZZ&#246;           > F8 57 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000245C7FDD600, 16 bytes long.
 Data: <&#216;WZZ&#246;           > D8 57 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000245C7FDD240, 16 bytes long.
 Data: <P ZZ&#246;           > 50 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000245C7FDD5B0, 16 bytes long.
 Data: <0 ZZ&#246;           > 30 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000245C7FDD380, 16 bytes long.
 Data: <&#224; ZZ&#246;           > E0 02 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000245C7FDD880, 16 bytes long.
 Data: <  ZZ&#246;           > 10 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000245C7FDCF70, 16 bytes long.
 Data: <p ZZ&#246;           > 70 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000245C7FDD1F0, 16 bytes long.
 Data: < &#192;XZ&#246;           > 18 C0 58 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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