Task 38632101

Name MCL1_RE_A14_A30_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND8005_0
Workunit 31581067
Created 26 Apr 2026, 7:26:30 UTC
Sent 26 Apr 2026, 7:26:46 UTC
Report deadline 1 May 2026, 7:26:46 UTC
Received 26 Apr 2026, 9:43:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 1 hours 54 min 25 sec
CPU time 1 hours 54 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.98 MB
Peak swap size 5.10 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:27:43 (9652): wrapper (7.9.26016): starting
03:27:43 (9652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A30_0.pdb
QB_A14_A30_0.xml
QB_A14_A30.inpcrd
QB_A14_A30_input.yaml
QB_A14_A30.pdb
QB_A14_A30.prmtop
QB_A14_A30_sys.xml
run.bat
run.sh
03:27:44 (9652): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:27:44 (9652): 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
05:43:05 (9652): C:/Windows/system32/cmd.exe exited; CPU time 6865.187500
05:43:05 (9652): 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: 176471777 bytes.
Dumping objects ->
{3835560} normal block at 0x000002024A3C4FF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000002024A3C4F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835538} normal block at 0x000002024A3C4E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835527} normal block at 0x000002024A3C4EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000002024A3C5530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835485} normal block at 0x000002024C135D80, 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) : {3835472} normal block at 0x000002024A3BD340, 8 bytes long.
 Data: <   J    > 00 00 81 4A 02 02 00 00 
{3833945} normal block at 0x000002024A3BD8E0, 8 bytes long.
 Data: < 6 L    > 00 36 19 4C 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002024A3B13F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002024A3B2150, 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 0x000002024A3C67B0, 16 bytes long.
 Data: <(m<J            > 28 6D 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002024A3C6580, 16 bytes long.
 Data: < m<J            > 00 6D 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002024A3C17B0, 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 0x000002024A3C64E0, 16 bytes long.
 Data: <&#216;l<J            > D8 6C 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002024A3C6440, 16 bytes long.
 Data: <&#176;l<J            > B0 6C 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002024A3C6350, 16 bytes long.
 Data: < l<J            > 88 6C 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002024A3C5AE0, 16 bytes long.
 Data: <`l<J            > 60 6C 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002024A3C5370, 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 0x000002024A3C6260, 16 bytes long.
 Data: <&#216;&#243;:J            > D8 F3 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002024A3C1150, 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 0x000002024A3C6300, 16 bytes long.
 Data: <&#176;&#243;:J            > B0 F3 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002024A3C6940, 16 bytes long.
 Data: < &#243;:J            > 88 F3 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002024A3C6120, 16 bytes long.
 Data: <`&#243;:J            > 60 F3 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002024A3C63A0, 16 bytes long.
 Data: <8&#243;:J            > 38 F3 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002024A3C5EA0, 16 bytes long.
 Data: < &#243;:J            > 10 F3 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002024A3C5F90, 16 bytes long.
 Data: <&#232;&#242;:J            > E8 F2 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002024A3C15D0, 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 0x000002024A3C63F0, 16 bytes long.
 Data: <&#192;&#242;:J            > C0 F2 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002024A3AF2C0, 320 bytes long.
 Data: <&#240;c<J    &#208; <J    > F0 63 3C 4A 02 02 00 00 D0 15 3C 4A 02 02 00 00 
{268} normal block at 0x000002024A3C68F0, 16 bytes long.
 Data: <@l<J            > 40 6C 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002024A3C5D10, 16 bytes long.
 Data: < l<J            > 18 6C 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002024A3C13F0, 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 0x000002024A3C62B0, 16 bytes long.
 Data: <&#240;k<J            > F0 6B 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002024A3C18D0, 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 0x000002024A3C5E50, 16 bytes long.
 Data: <8k<J            > 38 6B 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002024A3C5EF0, 16 bytes long.
 Data: < k<J            > 10 6B 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002024A3C6620, 16 bytes long.
 Data: <&#232;j<J            > E8 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002024A3C6490, 16 bytes long.
 Data: <&#192;j<J            > C0 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002024A3C5CC0, 16 bytes long.
 Data: < j<J            > 98 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002024A3C5F40, 16 bytes long.
 Data: <pj<J            > 70 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002024A3C6990, 16 bytes long.
 Data: <@Q<J            > 40 51 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002024A3C5140, 40 bytes long.
 Data: < i<J     ] L    > 90 69 3C 4A 02 02 00 00 80 5D 13 4C 02 02 00 00 
{254} normal block at 0x000002024A3C6760, 16 bytes long.
 Data: <Pj<J            > 50 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002024A3C6530, 16 bytes long.
 Data: <(j<J            > 28 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002024A3C1750, 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 0x000002024A3C61C0, 16 bytes long.
 Data: < j<J            > 00 6A 3C 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002024A3C6A00, 992 bytes long.
 Data: <&#192;a<J    P <J    > C0 61 3C 4A 02 02 00 00 50 17 3C 4A 02 02 00 00 
{86} normal block at 0x000002024A3C1390, 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 0x000002024A3BDC00, 16 bytes long.
 Data: <&#224;&#212;:J            > E0 D4 3A 4A 02 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002024A3AD4E0, 40 bytes long.
 Data: < &#220;;J      <J    > 00 DC 3B 4A 02 02 00 00 90 13 3C 4A 02 02 00 00 
{63} normal block at 0x000002024A3BD9D0, 16 bytes long.
 Data: < &#234;U&#132;&#247;           > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002024A3BDB60, 16 bytes long.
 Data: <@&#233;U&#132;&#247;           > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002024A3BD520, 16 bytes long.
 Data: <&#248;WR&#132;&#247;           > F8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002024A3BDAC0, 16 bytes long.
 Data: <&#216;WR&#132;&#247;           > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002024A3BE1A0, 16 bytes long.
 Data: <P R&#132;&#247;           > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002024A3BDCF0, 16 bytes long.
 Data: <0 R&#132;&#247;           > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002024A3BDA20, 16 bytes long.
 Data: <&#224; R&#132;&#247;           > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002024A3BD890, 16 bytes long.
 Data: <  R&#132;&#247;           > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002024A3BDF70, 16 bytes long.
 Data: <p R&#132;&#247;           > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002024A3BE060, 16 bytes long.
 Data: < &#192;P&#132;&#247;           > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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