Task 38610761

Name MCL1_A34_A29_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND2954_1
Workunit 31563597
Created 15 Apr 2026, 12:47:52 UTC
Sent 15 Apr 2026, 12:48:23 UTC
Report deadline 20 Apr 2026, 12:48:23 UTC
Received 15 Apr 2026, 18:54:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 5 hours 50 min 31 sec
CPU time 5 hours 33 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.34 MB
Peak swap size 12.60 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:04:31 (30296): wrapper (7.9.26016): starting
09:04:31 (30296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
09:04:33 (30296): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:04:33 (30296): 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\BOINC2\slots\5\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\BOINC2\slots\5\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
14:53:43 (30296): C:/Windows/system32/cmd.exe exited; CPU time 20021.828125
14:53:43 (30296): 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: 398384549 bytes.
Dumping objects ->
{3835346} normal block at 0x000001594CB57900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000001594AEA02B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x000001594AEA0240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x000001594AE9FD00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001594AEA0080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x000001594CA6C870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001594CACDAA0, 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) : {3835257} normal block at 0x000001594AE974B0, 8 bytes long.
 Data: <  sLY   > 00 00 73 4C 59 01 00 00 
{3834588} normal block at 0x000001594CACD3C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001594AE97460, 8 bytes long.
 Data: <P`&#181;LY   > 50 60 B5 4C 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001594AEA0660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001594AE85D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001594AEA20F0, 16 bytes long.
 Data: <h;&#234;JY           > 68 3B EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001594AEA16F0, 16 bytes long.
 Data: <@;&#234;JY           > 40 3B EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001594AE9D880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001594AEA1D30, 16 bytes long.
 Data: < ;&#234;JY           > 18 3B EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001594AEA1EC0, 16 bytes long.
 Data: <&#240;:&#234;JY           > F0 3A EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001594AEA1790, 16 bytes long.
 Data: <&#200;:&#234;JY           > C8 3A EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001594AEA1B50, 16 bytes long.
 Data: <&#160;:&#234;JY           > A0 3A EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001594AE9FD70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001594AEA1B00, 16 bytes long.
 Data: <&#232;\&#232;JY           > E8 5C E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001594AE9D340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001594AEA1A10, 16 bytes long.
 Data: <&#192;\&#232;JY           > C0 5C E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001594AEA1560, 16 bytes long.
 Data: < \&#232;JY           > 98 5C E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001594AEA1AB0, 16 bytes long.
 Data: <p\&#232;JY           > 70 5C E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001594AEA2050, 16 bytes long.
 Data: <H\&#232;JY           > 48 5C E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001594AEA1BA0, 16 bytes long.
 Data: < \&#232;JY           > 20 5C E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001594AEA1880, 16 bytes long.
 Data: <&#248;[&#232;JY           > F8 5B E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001594AE9D3A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001594AEA20A0, 16 bytes long.
 Data: <&#208;[&#232;JY           > D0 5B E8 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001594AE85BD0, 320 bytes long.
 Data: <&#160; &#234;JY   &#160;&#211;&#233;JY   > A0 20 EA 4A 59 01 00 00 A0 D3 E9 4A 59 01 00 00 
{269} normal block at 0x000001594AEA23C0, 16 bytes long.
 Data: < :&#234;JY           > 80 3A EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001594AEA1CE0, 16 bytes long.
 Data: <X:&#234;JY           > 58 3A EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001594AE9D7C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001594AEA1740, 16 bytes long.
 Data: <0:&#234;JY           > 30 3A EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001594AE9DC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001594AEA1970, 16 bytes long.
 Data: <x9&#234;JY           > 78 39 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001594AEA15B0, 16 bytes long.
 Data: <P9&#234;JY           > 50 39 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001594AEA1E70, 16 bytes long.
 Data: <(9&#234;JY           > 28 39 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001594AEA2320, 16 bytes long.
 Data: < 9&#234;JY           > 00 39 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001594AEA14C0, 16 bytes long.
 Data: <&#216;8&#234;JY           > D8 38 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001594AEA1510, 16 bytes long.
 Data: <&#176;8&#234;JY           > B0 38 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001594AEA2280, 16 bytes long.
 Data: <` &#234;JY           > 60 01 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001594AEA0160, 40 bytes long.
 Data: < "&#234;JY   p&#200;&#166;LY   > 80 22 EA 4A 59 01 00 00 70 C8 A6 4C 59 01 00 00 
{255} normal block at 0x000001594AEA1920, 16 bytes long.
 Data: < 8&#234;JY           > 90 38 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001594AEA2230, 16 bytes long.
 Data: <h8&#234;JY           > 68 38 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001594AE9D5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001594AEA21E0, 16 bytes long.
 Data: <@8&#234;JY           > 40 38 EA 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001594AEA3840, 992 bytes long.
 Data: <&#224;!&#234;JY   &#224;&#213;&#233;JY   > E0 21 EA 4A 59 01 00 00 E0 D5 E9 4A 59 01 00 00 
{87} normal block at 0x000001594AE9D2E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001594AE96B00, 16 bytes long.
 Data: <P&#254;&#233;JY           > 50 FE E9 4A 59 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001594AE9FE50, 40 bytes long.
 Data: < k&#233;JY   &#224;&#210;&#233;JY   > 00 6B E9 4A 59 01 00 00 E0 D2 E9 4A 59 01 00 00 
{64} normal block at 0x000001594AE96A10, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001594AE96F10, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001594AE969C0, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001594AE96970, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001594AE971E0, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001594AE973C0, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001594AE966F0, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001594AE96A60, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001594AE96880, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001594AE97000, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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