Task 38612934

Name MCL1_A24_A14_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND4008_0
Workunit 31565490
Created 16 Apr 2026, 13:43:49 UTC
Sent 16 Apr 2026, 13:43:57 UTC
Report deadline 21 Apr 2026, 13:43:57 UTC
Received 16 Apr 2026, 21:26:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 2 hours 23 min 21 sec
CPU time 2 hours 15 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.81 MB
Peak swap size 8.12 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:03:34 (20636): wrapper (7.9.26016): starting
21:03:34 (20636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
21:03:36 (20636): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:03:36 (20636): 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:\Boinc\Data\slots\2\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:\Boinc\Data\slots\2\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
23:25:37 (20636): C:/Windows/system32/cmd.exe exited; CPU time 8152.718750
23:25:37 (20636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 152643279 bytes.
Dumping objects ->
{3835280} normal block at 0x0000021F33F6D050, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x0000021F340006A0, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x0000021F33FFF620, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x0000021F33FFF1A0, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x0000021F33FFFD40, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x0000021F33F6CFE0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x0000021F3221C900, 141 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) : {3835191} normal block at 0x0000021F321BDA40, 8 bytes long.
 Data: <  x2    > 00 00 78 32 1F 02 00 00 
{3834568} normal block at 0x0000021F3221CDE0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021F321BD3B0, 8 bytes long.
 Data: <&#176;&#216; 2    > B0 D8 1A 32 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021F321B1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F321B21F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021F321C6180, 16 bytes long.
 Data: <xi 2            > 78 69 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F321C5D20, 16 bytes long.
 Data: <Pi 2            > 50 69 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F321C0B10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021F321C5AA0, 16 bytes long.
 Data: <(i 2            > 28 69 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F321C5CD0, 16 bytes long.
 Data: < i 2            > 00 69 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F321C5A00, 16 bytes long.
 Data: <&#216;h 2            > D8 68 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F321C5960, 16 bytes long.
 Data: <&#176;h 2            > B0 68 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F321C39D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021F321C5FA0, 16 bytes long.
 Data: < &#239; 2            > 98 EF 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F321C1590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021F321C58C0, 16 bytes long.
 Data: <p&#239; 2            > 70 EF 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F321C6540, 16 bytes long.
 Data: <H&#239; 2            > 48 EF 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F321C64A0, 16 bytes long.
 Data: < &#239; 2            > 20 EF 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F321C5EB0, 16 bytes long.
 Data: <&#248;&#238; 2            > F8 EE 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F321C5F00, 16 bytes long.
 Data: <&#208;&#238; 2            > D0 EE 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F321C5E10, 16 bytes long.
 Data: <&#168;&#238; 2            > A8 EE 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F321C14D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021F321C5E60, 16 bytes long.
 Data: < &#238; 2            > 80 EE 1A 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F321AEE80, 320 bytes long.
 Data: <`^ 2    &#208;  2    > 60 5E 1C 32 1F 02 00 00 D0 14 1C 32 1F 02 00 00 
{274} normal block at 0x0000021F321C63B0, 16 bytes long.
 Data: < h 2            > 90 68 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F321C5C80, 16 bytes long.
 Data: <hh 2            > 68 68 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F321C0F90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021F321C60E0, 16 bytes long.
 Data: <@h 2            > 40 68 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F321C16B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021F321C56E0, 16 bytes long.
 Data: < g 2            > 88 67 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F321C65E0, 16 bytes long.
 Data: <`g 2            > 60 67 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F321C5820, 16 bytes long.
 Data: <8g 2            > 38 67 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F321C6040, 16 bytes long.
 Data: < g 2            > 10 67 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021F321C59B0, 16 bytes long.
 Data: <&#232;f 2            > E8 66 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F321C6090, 16 bytes long.
 Data: <&#192;f 2            > C0 66 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F321C64F0, 16 bytes long.
 Data: <&#224;< 2            > E0 3C 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F321C3CE0, 40 bytes long.
 Data: <&#240;d 2    &#224;&#207;&#246;3    > F0 64 1C 32 1F 02 00 00 E0 CF F6 33 1F 02 00 00 
{260} normal block at 0x0000021F321C5910, 16 bytes long.
 Data: <&#160;f 2            > A0 66 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021F321C57D0, 16 bytes long.
 Data: <xf 2            > 78 66 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021F321C0F30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021F321C5B90, 16 bytes long.
 Data: <Pf 2            > 50 66 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021F321C6650, 992 bytes long.
 Data: < [ 2    0  2    > 90 5B 1C 32 1F 02 00 00 30 0F 1C 32 1F 02 00 00 
{92} normal block at 0x0000021F321C1470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021F321BD720, 16 bytes long.
 Data: <`9 2            > 60 39 1C 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021F321C3960, 40 bytes long.
 Data: < &#215; 2    p  2    > 20 D7 1B 32 1F 02 00 00 70 14 1C 32 1F 02 00 00 
{69} normal block at 0x0000021F321BD130, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F321BDEF0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F321BD630, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F321BD4F0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F321BD2C0, 16 bytes long.
 Data: <P   &#247;           > 50 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F321BDE50, 16 bytes long.
 Data: <0   &#247;           > 30 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F321BD680, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F321BDF90, 16 bytes long.
 Data: <    &#247;           > 10 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021F321BD360, 16 bytes long.
 Data: <p   &#247;           > 70 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021F321BDE00, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 08 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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