Task 38601342

Name MCL1_A28_A12_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3350_0
Workunit 31555929
Created 9 Apr 2026, 12:44:02 UTC
Sent 9 Apr 2026, 12:44:05 UTC
Report deadline 14 Apr 2026, 12:44:05 UTC
Received 9 Apr 2026, 22:14:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 36 min 52 sec
CPU time 5 hours 36 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.59 MB
Peak swap size 24.77 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:44:36 (25348): wrapper (7.9.26016): starting
18:44:36 (25348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
18:44:37 (25348): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:44:37 (25348): 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\6\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\6\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
00:14:16 (25348): C:/Windows/system32/cmd.exe exited; CPU time 20212.046875
00:14:16 (25348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 404427527 bytes.
Dumping objects ->
{3835225} normal block at 0x000001E5B32F8530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001E5B32F8DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001E5B32F8610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001E5B32F8990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001E5B142D7D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001E5B3298D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001E5B1452FF0, 140 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) : {3835136} normal block at 0x000001E5B1426620, 8 bytes long.
 Data: <  >&#177;&#229;   > 00 00 3E B1 E5 01 00 00 
{3834534} normal block at 0x000001E5B1452B10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001E5B14267B0, 8 bytes long.
 Data: < w/&#179;&#229;   > 00 77 2F B3 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E5B142DA40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5B14146E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001E5B142FA60, 16 bytes long.
 Data: <8 C&#177;&#229;           > 38 05 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5B142FA10, 16 bytes long.
 Data: <  C&#177;&#229;           > 10 05 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5B1429770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001E5B142F970, 16 bytes long.
 Data: <&#232; C&#177;&#229;           > E8 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E5B142F920, 16 bytes long.
 Data: <&#192; C&#177;&#229;           > C0 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5B142F2E0, 16 bytes long.
 Data: <  C&#177;&#229;           > 98 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5B142F290, 16 bytes long.
 Data: <p C&#177;&#229;           > 70 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5B142D530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001E5B142F8D0, 16 bytes long.
 Data: <X&#234;B&#177;&#229;           > 58 EA 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5B1429290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001E5B142FAB0, 16 bytes long.
 Data: <0&#234;B&#177;&#229;           > 30 EA 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5B142F1F0, 16 bytes long.
 Data: < &#234;B&#177;&#229;           > 08 EA 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5B142F880, 16 bytes long.
 Data: <&#224;&#233;B&#177;&#229;           > E0 E9 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E5B142F6F0, 16 bytes long.
 Data: <&#184;&#233;B&#177;&#229;           > B8 E9 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5B142ECA0, 16 bytes long.
 Data: < &#233;B&#177;&#229;           > 90 E9 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5B142FB50, 16 bytes long.
 Data: <h&#233;B&#177;&#229;           > 68 E9 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5B1429590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001E5B142ECF0, 16 bytes long.
 Data: <@&#233;B&#177;&#229;           > 40 E9 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E5B142E940, 320 bytes long.
 Data: <&#240;&#236;B&#177;&#229;    &#149;B&#177;&#229;   > F0 EC 42 B1 E5 01 00 00 90 95 42 B1 E5 01 00 00 
{270} normal block at 0x000001E5B142FBF0, 16 bytes long.
 Data: <P C&#177;&#229;           > 50 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5B142F1A0, 16 bytes long.
 Data: <( C&#177;&#229;           > 28 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5B1429A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001E5B142FBA0, 16 bytes long.
 Data: <  C&#177;&#229;           > 00 04 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5B14295F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001E5B142F150, 16 bytes long.
 Data: <H C&#177;&#229;           > 48 03 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5B142F100, 16 bytes long.
 Data: <  C&#177;&#229;           > 20 03 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5B142F9C0, 16 bytes long.
 Data: <&#248; C&#177;&#229;           > F8 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E5B142EFC0, 16 bytes long.
 Data: <&#208; C&#177;&#229;           > D0 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5B142F510, 16 bytes long.
 Data: <&#168; C&#177;&#229;           > A8 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5B142F830, 16 bytes long.
 Data: <  C&#177;&#229;           > 80 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5B142F7E0, 16 bytes long.
 Data: <&#160;&#213;B&#177;&#229;           > A0 D5 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E5B142D5A0, 40 bytes long.
 Data: <&#224;&#247;B&#177;&#229;   0 )&#179;&#229;   > E0 F7 42 B1 E5 01 00 00 30 8D 29 B3 E5 01 00 00 
{256} normal block at 0x000001E5B142FB00, 16 bytes long.
 Data: <` C&#177;&#229;           > 60 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E5B142F240, 16 bytes long.
 Data: <8 C&#177;&#229;           > 38 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E5B1429230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001E5B142F010, 16 bytes long.
 Data: <  C&#177;&#229;           > 10 02 43 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E5B1430210, 992 bytes long.
 Data: < &#240;B&#177;&#229;   0&#146;B&#177;&#229;   > 10 F0 42 B1 E5 01 00 00 30 92 42 B1 E5 01 00 00 
{88} normal block at 0x000001E5B1429650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001E5B1425FE0, 16 bytes long.
 Data: <@&#216;B&#177;&#229;           > 40 D8 42 B1 E5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E5B142D840, 40 bytes long.
 Data: <&#224;_B&#177;&#229;   P&#150;B&#177;&#229;   > E0 5F 42 B1 E5 01 00 00 50 96 42 B1 E5 01 00 00 
{65} normal block at 0x000001E5B1426210, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5B1426940, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5B14260D0, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5B14268F0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E5B1425F90, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E5B1425BD0, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E5B1425AE0, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E5B1426300, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E5B1426530, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E5B14269E0, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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