Task 38598440

Name MCL1_A27_A24_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND0411_5
Workunit 31553061
Created 8 Apr 2026, 9:50:40 UTC
Sent 8 Apr 2026, 9:51:02 UTC
Report deadline 13 Apr 2026, 9:51:02 UTC
Received 8 Apr 2026, 19:49:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615690
Run time 4 hours 38 min 49 sec
CPU time 4 hours 19 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 443.30 MB
Peak swap size 6.52 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:12:28 (15424): wrapper (7.9.26016): starting
17:12:28 (15424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A24_0.pdb
QB_A27_A24_0.xml
QB_A27_A24.inpcrd
QB_A27_A24_input.yaml
QB_A27_A24.pdb
QB_A27_A24.prmtop
QB_A27_A24_sys.xml
run.bat
run.sh
17:12:29 (15424): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:12:29 (15424): 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\12\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\12\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
21:49:34 (15424): C:/Windows/system32/cmd.exe exited; CPU time 15540.125000
21:49:34 (15424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
776 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: 734616764 bytes.
Dumping objects ->
{3835538} normal block at 0x00000299A27246B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000299A2724720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x00000299A2724640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x00000299A27245D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000299A2724A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x00000299A4428180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x00000299A270FA80, 260 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) : {3835449} normal block at 0x00000299A271D0B0, 8 bytes long.
 Data: <  &#188;&#162;    > 00 00 BC A2 99 02 00 00 
{3834698} normal block at 0x00000299A270F300, 260 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000299A271CC50, 8 bytes long.
 Data: < &#213;p&#162;    > 90 D5 70 A2 99 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000299A270EF40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000299A27112B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000299A27258B0, 16 bytes long.
 Data: <xcr&#162;            > 78 63 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000299A2725E00, 16 bytes long.
 Data: <Pcr&#162;            > 50 63 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000299A2721170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000299A2725EF0, 16 bytes long.
 Data: <(cr&#162;            > 28 63 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000299A2725540, 16 bytes long.
 Data: < cr&#162;            > 00 63 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000299A2725F90, 16 bytes long.
 Data: <&#216;br&#162;            > D8 62 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000299A2725950, 16 bytes long.
 Data: <&#176;br&#162;            > B0 62 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000299A2724790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000299A2725B80, 16 bytes long.
 Data: <&#232; q&#162;            > E8 10 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000299A27208D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000299A2725DB0, 16 bytes long.
 Data: <&#192; q&#162;            > C0 10 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000299A27254F0, 16 bytes long.
 Data: <  q&#162;            > 98 10 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000299A27259F0, 16 bytes long.
 Data: <p q&#162;            > 70 10 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000299A2725B30, 16 bytes long.
 Data: <H q&#162;            > 48 10 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000299A2725AE0, 16 bytes long.
 Data: <  q&#162;            > 20 10 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000299A2725590, 16 bytes long.
 Data: <&#248; q&#162;            > F8 0F 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000299A27203F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000299A2725770, 16 bytes long.
 Data: <&#208; q&#162;            > D0 0F 71 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000299A2710FD0, 320 bytes long.
 Data: <pWr&#162;    &#240; r&#162;    > 70 57 72 A2 99 02 00 00 F0 03 72 A2 99 02 00 00 
{268} normal block at 0x00000299A27251D0, 16 bytes long.
 Data: < br&#162;            > 90 62 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000299A2725360, 16 bytes long.
 Data: <hbr&#162;            > 68 62 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000299A27204B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000299A27254A0, 16 bytes long.
 Data: <@br&#162;            > 40 62 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000299A2720C90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000299A2725EA0, 16 bytes long.
 Data: < ar&#162;            > 88 61 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000299A2725270, 16 bytes long.
 Data: <`ar&#162;            > 60 61 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000299A2725D60, 16 bytes long.
 Data: <8ar&#162;            > 38 61 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000299A2725400, 16 bytes long.
 Data: < ar&#162;            > 10 61 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000299A2725720, 16 bytes long.
 Data: <&#232;`r&#162;            > E8 60 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000299A27255E0, 16 bytes long.
 Data: <&#192;`r&#162;            > C0 60 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000299A2725450, 16 bytes long.
 Data: <pHr&#162;            > 70 48 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000299A2724870, 40 bytes long.
 Data: <PTr&#162;      B&#164;    > 50 54 72 A2 99 02 00 00 80 81 42 A4 99 02 00 00 
{254} normal block at 0x00000299A27253B0, 16 bytes long.
 Data: <&#160;`r&#162;            > A0 60 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000299A2725E50, 16 bytes long.
 Data: <x`r&#162;            > 78 60 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000299A27206F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000299A2725F40, 16 bytes long.
 Data: <P`r&#162;            > 50 60 72 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000299A2726050, 992 bytes long.
 Data: <@_r&#162;    &#240; r&#162;    > 40 5F 72 A2 99 02 00 00 F0 06 72 A2 99 02 00 00 
{86} normal block at 0x00000299A2720630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000299A271D510, 16 bytes long.
 Data: < &#197;p&#162;            > 10 C5 70 A2 99 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000299A270C510, 40 bytes long.
 Data: < &#213;q&#162;    0 r&#162;    > 10 D5 71 A2 99 02 00 00 30 06 72 A2 99 02 00 00 
{63} normal block at 0x00000299A271CC00, 16 bytes long.
 Data: < &#234;- &#247;           > 80 EA 2D 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000299A271CBB0, 16 bytes long.
 Data: <@&#233;- &#247;           > 40 E9 2D 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000299A271D7E0, 16 bytes long.
 Data: <&#248;W* &#247;           > F8 57 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000299A271D970, 16 bytes long.
 Data: <&#216;W* &#247;           > D8 57 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000299A271CFC0, 16 bytes long.
 Data: <P * &#247;           > 50 04 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000299A271D100, 16 bytes long.
 Data: <0 * &#247;           > 30 04 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000299A271CF20, 16 bytes long.
 Data: <&#224; * &#247;           > E0 02 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000299A271D290, 16 bytes long.
 Data: <  * &#247;           > 10 04 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000299A271D1A0, 16 bytes long.
 Data: <p * &#247;           > 70 04 2A 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000299A271CF70, 16 bytes long.
 Data: < &#192;( &#247;           > 18 C0 28 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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