Task 38602249

Name MCL1_A35_A41_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND4116_0
Workunit 31556688
Created 9 Apr 2026, 23:19:13 UTC
Sent 9 Apr 2026, 23:19:21 UTC
Report deadline 14 Apr 2026, 23:19:21 UTC
Received 10 Apr 2026, 1:48:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 50 min 33 sec
CPU time 1 hours 38 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.06 MB
Peak swap size 12.63 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:58:20 (13540): wrapper (7.9.26016): starting
01:58:20 (13540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
01:58:21 (13540): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:58:21 (13540): 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
03:48:25 (13540): C:/Windows/system32/cmd.exe exited; CPU time 5899.609375
03:48:25 (13540): 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: 92120259 bytes.
Dumping objects ->
{3835236} normal block at 0x00000252B4A2C560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000252B4A2CAA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000252B4A2C6B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x00000252B4A058E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000252B4A05870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x00000252B673A290, 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) : {3835148} normal block at 0x00000252B49FD450, 8 bytes long.
 Data: <  &#222;&#180;R   > 00 00 DE B4 52 02 00 00 
{3833961} normal block at 0x00000252B49FDE00, 8 bytes long.
 Data: <0&#216;y&#182;R   > 30 D8 79 B6 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000252B49F0C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000252B49F1BF0, 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 0x00000252B4A063A0, 16 bytes long.
 Data: <&#216;l&#160;&#180;R           > D8 6C A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000252B4A05C20, 16 bytes long.
 Data: <&#176;l&#160;&#180;R           > B0 6C A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000252B49FFBA0, 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 0x00000252B4A05D60, 16 bytes long.
 Data: < l&#160;&#180;R           > 88 6C A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000252B4A05A90, 16 bytes long.
 Data: <`l&#160;&#180;R           > 60 6C A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000252B4A062B0, 16 bytes long.
 Data: <8l&#160;&#180;R           > 38 6C A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000252B4A06850, 16 bytes long.
 Data: < l&#160;&#180;R           > 10 6C A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000252B4A05560, 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 0x00000252B4A061C0, 16 bytes long.
 Data: <X&#249;&#158;&#180;R           > 58 F9 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000252B49FFB40, 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 0x00000252B4A05F40, 16 bytes long.
 Data: <0&#249;&#158;&#180;R           > 30 F9 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000252B4A05E00, 16 bytes long.
 Data: < &#249;&#158;&#180;R           > 08 F9 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000252B4A05EF0, 16 bytes long.
 Data: <&#224;&#248;&#158;&#180;R           > E0 F8 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000252B4A065D0, 16 bytes long.
 Data: <&#184;&#248;&#158;&#180;R           > B8 F8 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000252B4A05E50, 16 bytes long.
 Data: < &#248;&#158;&#180;R           > 90 F8 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000252B4A05B80, 16 bytes long.
 Data: <h&#248;&#158;&#180;R           > 68 F8 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000252B4A00140, 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 0x00000252B4A06260, 16 bytes long.
 Data: <@&#248;&#158;&#180;R           > 40 F8 9E B4 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000252B49EF840, 320 bytes long.
 Data: <`b&#160;&#180;R   @ &#160;&#180;R   > 60 62 A0 B4 52 02 00 00 40 01 A0 B4 52 02 00 00 
{276} normal block at 0x00000252B4A05C70, 16 bytes long.
 Data: <&#240;k&#160;&#180;R           > F0 6B A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000252B4A068A0, 16 bytes long.
 Data: <&#200;k&#160;&#180;R           > C8 6B A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000252B49FFD20, 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 0x00000252B4A05FE0, 16 bytes long.
 Data: <&#160;k&#160;&#180;R           > A0 6B A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000252B49FF840, 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 0x00000252B4A05F90, 16 bytes long.
 Data: <&#232;j&#160;&#180;R           > E8 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000252B4A06800, 16 bytes long.
 Data: <&#192;j&#160;&#180;R           > C0 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000252B4A05BD0, 16 bytes long.
 Data: < j&#160;&#180;R           > 98 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000252B4A066C0, 16 bytes long.
 Data: <pj&#160;&#180;R           > 70 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000252B4A067B0, 16 bytes long.
 Data: <Hj&#160;&#180;R           > 48 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000252B4A05B30, 16 bytes long.
 Data: < j&#160;&#180;R           > 20 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000252B4A05A40, 16 bytes long.
 Data: <&#160;S&#160;&#180;R           > A0 53 A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000252B4A053A0, 40 bytes long.
 Data: <@Z&#160;&#180;R     s&#182;R   > 40 5A A0 B4 52 02 00 00 90 A2 73 B6 52 02 00 00 
{262} normal block at 0x00000252B4A059F0, 16 bytes long.
 Data: < j&#160;&#180;R           > 00 6A A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000252B4A06670, 16 bytes long.
 Data: <&#216;i&#160;&#180;R           > D8 69 A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000252B49FF7E0, 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 0x00000252B4A05EA0, 16 bytes long.
 Data: <&#176;i&#160;&#180;R           > B0 69 A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000252B4A069B0, 992 bytes long.
 Data: <&#160;^&#160;&#180;R   &#224;&#247;&#159;&#180;R   > A0 5E A0 B4 52 02 00 00 E0 F7 9F B4 52 02 00 00 
{94} normal block at 0x00000252B49FF4E0, 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 0x00000252B49FD590, 16 bytes long.
 Data: <0S&#160;&#180;R           > 30 53 A0 B4 52 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000252B4A05330, 40 bytes long.
 Data: < &#213;&#159;&#180;R   &#224;&#244;&#159;&#180;R   > 90 D5 9F B4 52 02 00 00 E0 F4 9F B4 52 02 00 00 
{71} normal block at 0x00000252B49FD810, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000252B49FD7C0, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000252B49FD950, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000252B49FD360, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000252B49FDC20, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000252B49FDD60, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000252B49FD5E0, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000252B49FD720, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000252B49FD6D0, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000252B49FDCC0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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