Task 38609166

Name p38_A08_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND2267_0
Workunit 31562292
Created 14 Apr 2026, 21:27:24 UTC
Sent 14 Apr 2026, 21:27:40 UTC
Report deadline 19 Apr 2026, 21:27:40 UTC
Received 15 Apr 2026, 6:32:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 8 hours 51 min 53 sec
CPU time 7 hours 32 min 40 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 688.49 MB
Peak swap size 12.89 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:40:30 (15280): wrapper (7.9.26016): starting
17:40:30 (15280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
17:40:33 (15280): Library/usr/bin/tar.exe exited; CPU time 0.062500
17:40:33 (15280): 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
02:31:05 (15280): C:/Windows/system32/cmd.exe exited; CPU time 27160.593750
02:31:05 (15280): 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: 657877145 bytes.
Dumping objects ->
{3835346} normal block at 0x000002124B6D7770, 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 0x000002124996FED0, 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 0x000002124996FF40, 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 0x0000021249970090, 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 0x000002124996FD10, 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 0x000002124B5EC3F0, 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 0x000002124B64D470, 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 0x00000212499668E0, 8 bytes long.
 Data: <   I    > 00 00 8F 49 12 02 00 00 
{3834588} normal block at 0x000002124B64D3C0, 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 0x0000021249966610, 8 bytes long.
 Data: <&#240;gmK    > F0 67 6D 4B 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000021249970670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021249955D50, 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 0x0000021249972240, 16 bytes long.
 Data: <x;&#151;I            > 78 3B 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000212499720B0, 16 bytes long.
 Data: <P;&#151;I            > 50 3B 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002124996D8F0, 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 0x0000021249972060, 16 bytes long.
 Data: <(;&#151;I            > 28 3B 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021249971980, 16 bytes long.
 Data: < ;&#151;I            > 00 3B 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021249972010, 16 bytes long.
 Data: <&#216;:&#151;I            > D8 3A 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021249971C50, 16 bytes long.
 Data: <&#176;:&#151;I            > B0 3A 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021249970250, 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 0x0000021249971570, 16 bytes long.
 Data: <&#232;\&#149;I            > E8 5C 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002124996D890, 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 0x00000212499722E0, 16 bytes long.
 Data: <&#192;\&#149;I            > C0 5C 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021249971ED0, 16 bytes long.
 Data: < \&#149;I            > 98 5C 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021249971890, 16 bytes long.
 Data: <p\&#149;I            > 70 5C 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021249971D40, 16 bytes long.
 Data: <H\&#149;I            > 48 5C 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021249971DE0, 16 bytes long.
 Data: < \&#149;I            > 20 5C 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021249971D90, 16 bytes long.
 Data: <&#248;[&#149;I            > F8 5B 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002124996CDB0, 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 0x0000021249971FC0, 16 bytes long.
 Data: <&#208;[&#149;I            > D0 5B 95 49 12 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021249955BD0, 320 bytes long.
 Data: <&#192; &#151;I    &#176;&#205;&#150;I    > C0 1F 97 49 12 02 00 00 B0 CD 96 49 12 02 00 00 
{269} normal block at 0x00000212499714D0, 16 bytes long.
 Data: < :&#151;I            > 90 3A 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021249971840, 16 bytes long.
 Data: <h:&#151;I            > 68 3A 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002124996D1D0, 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 0x0000021249972380, 16 bytes long.
 Data: <@:&#151;I            > 40 3A 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002124996CD50, 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 0x0000021249971CF0, 16 bytes long.
 Data: < 9&#151;I            > 88 39 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212499721F0, 16 bytes long.
 Data: <`9&#151;I            > 60 39 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021249971F70, 16 bytes long.
 Data: <89&#151;I            > 38 39 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000212499717F0, 16 bytes long.
 Data: < 9&#151;I            > 10 39 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021249972150, 16 bytes long.
 Data: <&#232;8&#151;I            > E8 38 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021249971F20, 16 bytes long.
 Data: <&#192;8&#151;I            > C0 38 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021249971E80, 16 bytes long.
 Data: <&#240;&#253;&#150;I            > F0 FD 96 49 12 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002124996FDF0, 40 bytes long.
 Data: <  &#151;I    &#240;&#195;^K    > 80 1E 97 49 12 02 00 00 F0 C3 5E 4B 12 02 00 00 
{255} normal block at 0x00000212499716B0, 16 bytes long.
 Data: <&#160;8&#151;I            > A0 38 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000212499717A0, 16 bytes long.
 Data: <x8&#151;I            > 78 38 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002124996DC50, 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 0x00000212499723D0, 16 bytes long.
 Data: <P8&#151;I            > 50 38 97 49 12 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021249973850, 992 bytes long.
 Data: <&#208;#&#151;I    P&#220;&#150;I    > D0 23 97 49 12 02 00 00 50 DC 96 49 12 02 00 00 
{87} normal block at 0x000002124996D0B0, 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 0x0000021249967100, 16 bytes long.
 Data: < &#253;&#150;I            > 80 FD 96 49 12 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002124996FD80, 40 bytes long.
 Data: < q&#150;I    &#176;&#208;&#150;I    > 00 71 96 49 12 02 00 00 B0 D0 96 49 12 02 00 00 
{64} normal block at 0x0000021249966930, 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 0x0000021249966DE0, 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 0x0000021249967290, 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 0x00000212499670B0, 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 0x0000021249966840, 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 0x0000021249967240, 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 0x0000021249967060, 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 0x0000021249966C00, 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 0x0000021249967010, 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 0x0000021249966A70, 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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