Task 38604698

Name MCL1_A25_A18_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND1873_0
Workunit 31558786
Created 12 Apr 2026, 17:33:22 UTC
Sent 12 Apr 2026, 17:33:25 UTC
Report deadline 17 Apr 2026, 17:33:25 UTC
Received 12 Apr 2026, 23:36:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651233
Run time 6 hours 3 min 27 sec
CPU time 6 hours 4 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,990.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.20 MB
Peak swap size 6.42 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:34:59 (8596): wrapper (7.9.26016): starting
02:34:59 (8596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
02:35:00 (8596): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:35:00 (8596): 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
08:36:22 (8596): C:/Windows/system32/cmd.exe exited; CPU time 21881.984375
08:36:22 (8596): 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: 303255057 bytes.
Dumping objects ->
{3835288} normal block at 0x0000021D3215FEE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x0000021D321602D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000021D321603B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x0000021D30216EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000021D30216DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x0000021D321A8950, 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) : {3835200} normal block at 0x0000021D3020DDF0, 8 bytes long.
 Data: <  y0    > 00 00 79 30 1D 02 00 00 
{3834057} normal block at 0x0000021D3020DA80, 8 bytes long.
 Data: <&#208;7 2    > D0 37 13 32 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021D30205D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021D30204AD0, 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 0x0000021D302190B0, 16 bytes long.
 Data: <h !0            > 68 9C 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021D30218F70, 16 bytes long.
 Data: <@ !0            > 40 9C 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D30214A90, 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 0x0000021D30218DE0, 16 bytes long.
 Data: <  !0            > 18 9C 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021D30219600, 16 bytes long.
 Data: <  !0            > F0 9B 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D30219560, 16 bytes long.
 Data: <&#200; !0            > C8 9B 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D302193D0, 16 bytes long.
 Data: <  !0            > A0 9B 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D30216D30, 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 0x0000021D30218C00, 16 bytes long.
 Data: <&#184;  0            > B8 EE 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D30214850, 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 0x0000021D30218D90, 16 bytes long.
 Data: <   0            > 90 EE 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D30218D40, 16 bytes long.
 Data: <h  0            > 68 EE 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D30219740, 16 bytes long.
 Data: <@  0            > 40 EE 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D30218FC0, 16 bytes long.
 Data: <   0            > 18 EE 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D30218980, 16 bytes long.
 Data: <   0            > F0 ED 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D30218CA0, 16 bytes long.
 Data: <&#200;  0            > C8 ED 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D30214310, 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 0x0000021D30218BB0, 16 bytes long.
 Data: <   0            > A0 ED 1F 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021D301FEDA0, 320 bytes long.
 Data: <&#176; !0     C!0    > B0 8B 21 30 1D 02 00 00 10 43 21 30 1D 02 00 00 
{276} normal block at 0x0000021D30219510, 16 bytes long.
 Data: <  !0            > 80 9B 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D30219790, 16 bytes long.
 Data: <X !0            > 58 9B 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D30214D30, 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 0x0000021D302195B0, 16 bytes long.
 Data: <0 !0            > 30 9B 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D30214790, 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 0x0000021D30219830, 16 bytes long.
 Data: <x !0            > 78 9A 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D30218E80, 16 bytes long.
 Data: <P !0            > 50 9A 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D30219380, 16 bytes long.
 Data: <( !0            > 28 9A 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D30219060, 16 bytes long.
 Data: <  !0            > 00 9A 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D302191A0, 16 bytes long.
 Data: <&#216; !0            > D8 99 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D30218B60, 16 bytes long.
 Data: <&#176; !0            > B0 99 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D30219420, 16 bytes long.
 Data: <@p!0            > 40 70 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D30217040, 40 bytes long.
 Data: <  !0    P  2    > 20 94 21 30 1D 02 00 00 50 89 1A 32 1D 02 00 00 
{262} normal block at 0x0000021D30219010, 16 bytes long.
 Data: <  !0            > 90 99 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D30218C50, 16 bytes long.
 Data: <h !0            > 68 99 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D302148B0, 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 0x0000021D302192E0, 16 bytes long.
 Data: <@ !0            > 40 99 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021D30219940, 992 bytes long.
 Data: <  !0    &#176;H!0    > E0 92 21 30 1D 02 00 00 B0 48 21 30 1D 02 00 00 
{94} normal block at 0x0000021D30214F70, 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 0x0000021D3020DD50, 16 bytes long.
 Data: <0t!0            > 30 74 21 30 1D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021D30217430, 40 bytes long.
 Data: <P&#221; 0    pO!0    > 50 DD 20 30 1D 02 00 00 70 4F 21 30 1D 02 00 00 
{69} normal block at 0x0000021D3020E3E0, 16 bytes long.
 Data: <   1            > 80 EA E1 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D3020DD00, 16 bytes long.
 Data: <@  1            > 40 E9 E1 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D3020DDA0, 16 bytes long.
 Data: < W&#222;1            > F8 57 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D3020E7A0, 16 bytes long.
 Data: <&#216;W&#222;1            > D8 57 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D3020DC10, 16 bytes long.
 Data: <P &#222;1            > 50 04 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D3020E430, 16 bytes long.
 Data: <0 &#222;1            > 30 04 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D3020DB20, 16 bytes long.
 Data: <  &#222;1            > E0 02 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D3020E840, 16 bytes long.
 Data: <  &#222;1            > 10 04 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D3020DF30, 16 bytes long.
 Data: <p &#222;1            > 70 04 DE 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021D3020E750, 16 bytes long.
 Data: < &#192;&#220;1            > 18 C0 DC 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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