Task 38598631

Name MCL1_A24_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6645_0
Workunit 31553742
Created 8 Apr 2026, 10:48:21 UTC
Sent 8 Apr 2026, 10:48:49 UTC
Report deadline 13 Apr 2026, 10:48:49 UTC
Received 8 Apr 2026, 12:58:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627569
Run time 1 hours 40 min 6 sec
CPU time 1 hours 35 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.98 MB
Peak swap size 12.83 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:18:21 (21596): wrapper (7.9.26016): starting
23:18:21 (21596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
23:18:22 (21596): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:18:22 (21596): 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:\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 'D:\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
00:57:39 (21596): C:/Windows/system32/cmd.exe exited; CPU time 5708.718750
00:57:39 (21596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 98749337 bytes.
Dumping objects ->
{3835311} normal block at 0x000001DD95D90CA0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001DD95D90E60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001DD95D911E0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001DD95D91560, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001DD95D91170, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001DD95E91F40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001DD95F1DDC0, 215 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) : {3835222} normal block at 0x000001DD941CEEB0, 8 bytes long.
 Data: <  X&#148;&#221;   > 00 00 58 94 DD 01 00 00 
{3834594} normal block at 0x000001DD9429EED0, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001DD941CF400, 8 bytes long.
 Data: <&#176;&#252;&#237;&#149;&#221;   > B0 FC ED 95 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DD941BDEC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DD941B9540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001DD941CF2C0, 16 bytes long.
 Data: < &#155; &#148;&#221;           > 08 9B 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DD941CF900, 16 bytes long.
 Data: <&#224;&#154; &#148;&#221;           > E0 9A 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DD941CB460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001DD941CFC20, 16 bytes long.
 Data: <&#184;&#154; &#148;&#221;           > B8 9A 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD941CF1D0, 16 bytes long.
 Data: < &#154; &#148;&#221;           > 90 9A 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DD941CEE60, 16 bytes long.
 Data: <h&#154; &#148;&#221;           > 68 9A 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD941CFB80, 16 bytes long.
 Data: <@&#154; &#148;&#221;           > 40 9A 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD941CA8B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001DD941CEE10, 16 bytes long.
 Data: <H&#169; &#148;&#221;           > 48 A9 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD941CB220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001DD941CF040, 16 bytes long.
 Data: < &#169; &#148;&#221;           > 20 A9 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DD941CF180, 16 bytes long.
 Data: <&#248;&#168; &#148;&#221;           > F8 A8 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DD941CF810, 16 bytes long.
 Data: <&#208;&#168; &#148;&#221;           > D0 A8 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD941CF220, 16 bytes long.
 Data: <&#168;&#168; &#148;&#221;           > A8 A8 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD941CFC70, 16 bytes long.
 Data: < &#168; &#148;&#221;           > 80 A8 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD941CFB30, 16 bytes long.
 Data: <X&#168; &#148;&#221;           > 58 A8 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD941CB100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001DD941CF860, 16 bytes long.
 Data: <0&#168; &#148;&#221;           > 30 A8 1B 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD941BA830, 320 bytes long.
 Data: <`&#248; &#148;&#221;    &#177; &#148;&#221;   > 60 F8 1C 94 DD 01 00 00 00 B1 1C 94 DD 01 00 00 
{277} normal block at 0x000001DD941CFAE0, 16 bytes long.
 Data: < &#154; &#148;&#221;           > 20 9A 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DD941CF7C0, 16 bytes long.
 Data: <&#248;  &#148;&#221;           > F8 99 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD941CB640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001DD941CF9F0, 16 bytes long.
 Data: <&#208;  &#148;&#221;           > D0 99 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD941CB880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001DD941CFD60, 16 bytes long.
 Data: <   &#148;&#221;           > 18 99 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD941CEF00, 16 bytes long.
 Data: <&#240;  &#148;&#221;           > F0 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DD941CFA90, 16 bytes long.
 Data: <&#200;  &#148;&#221;           > C8 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DD941CF8B0, 16 bytes long.
 Data: <&#160;  &#148;&#221;           > A0 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD941CF090, 16 bytes long.
 Data: <x  &#148;&#221;           > 78 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD941CF720, 16 bytes long.
 Data: <P  &#148;&#221;           > 50 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD941CFCC0, 16 bytes long.
 Data: <@&#168; &#148;&#221;           > 40 A8 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DD941CA840, 40 bytes long.
 Data: <&#192;&#252; &#148;&#221;   @ &#233;&#149;&#221;   > C0 FC 1C 94 DD 01 00 00 40 1F E9 95 DD 01 00 00 
{263} normal block at 0x000001DD941CFA40, 16 bytes long.
 Data: <0  &#148;&#221;           > 30 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD941CFBD0, 16 bytes long.
 Data: <   &#148;&#221;           > 08 98 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DD941CB820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001DD941CF680, 16 bytes long.
 Data: <&#224;&#151; &#148;&#221;           > E0 97 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD941C97E0, 992 bytes long.
 Data: < &#246; &#148;&#221;    &#184; &#148;&#221;   > 80 F6 1C 94 DD 01 00 00 20 B8 1C 94 DD 01 00 00 
{95} normal block at 0x000001DD941CB8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001DD941BC840, 16 bytes long.
 Data: < &#166; &#148;&#221;           > 10 A6 1C 94 DD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DD941CA610, 40 bytes long.
 Data: <@&#200; &#148;&#221;   &#224;&#184; &#148;&#221;   > 40 C8 1B 94 DD 01 00 00 E0 B8 1C 94 DD 01 00 00 
{72} normal block at 0x000001DD941BC890, 16 bytes long.
 Data: < &#234; D&#247;           > 80 EA 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DD941BBCB0, 16 bytes long.
 Data: <@&#233; D&#247;           > 40 E9 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DD941BBC60, 16 bytes long.
 Data: <&#248;W D&#247;           > F8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DD941BBAD0, 16 bytes long.
 Data: <&#216;W D&#247;           > D8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD941BC7F0, 16 bytes long.
 Data: <P  D&#247;           > 50 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD941BC020, 16 bytes long.
 Data: <0  D&#247;           > 30 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD941BBC10, 16 bytes long.
 Data: <&#224;  D&#247;           > E0 02 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD941BC750, 16 bytes long.
 Data: <   D&#247;           > 10 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD941BBB20, 16 bytes long.
 Data: <p  D&#247;           > 70 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD941BC700, 16 bytes long.
 Data: < &#192;&#254;C&#247;           > 18 C0 FE 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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