Task 38612273

Name MCL1_A01_A24_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND2980_0
Workunit 31564904
Created 16 Apr 2026, 5:07:49 UTC
Sent 16 Apr 2026, 5:07:51 UTC
Report deadline 21 Apr 2026, 5:07:51 UTC
Received 16 Apr 2026, 10:59:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 4 hours 3 min 53 sec
CPU time 4 hours 3 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.57 MB
Peak swap size 12.51 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:57:06 (14504): wrapper (7.9.26016): starting
23:57:06 (14504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
23:57:07 (14504): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:57:07 (14504): 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\0\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\0\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
03:58:17 (14504): C:/Windows/system32/cmd.exe exited; CPU time 14633.281250
03:58:17 (14504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 209359190 bytes.
Dumping objects ->
{3835265} normal block at 0x0000024E9C7F1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000024E9C7F0E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000024E9C7F0990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x0000024E9C7F0F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000024E9C7F15D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x0000024E9C89B4C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000024E9C988330, 85 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) : {3835176} normal block at 0x0000024E9AC25E80, 8 bytes long.
 Data: <  &#190;&#154;N   > 00 00 BE 9A 4E 02 00 00 
{3834554} normal block at 0x0000024E9C9880B0, 85 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 0x0000024E9AC267E0, 8 bytes long.
 Data: <&#176;  &#156;N   > B0 1F 7F 9C 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000024E9AC2FE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024E9AC1AA10, 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 0x0000024E9AC318B0, 16 bytes long.
 Data: <(3&#195;&#154;N           > 28 33 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024E9AC312C0, 16 bytes long.
 Data: < 3&#195;&#154;N           > 00 33 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E9AC2C310, 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 0x0000024E9AC31270, 16 bytes long.
 Data: <&#216;2&#195;&#154;N           > D8 32 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024E9AC31360, 16 bytes long.
 Data: <&#176;2&#195;&#154;N           > B0 32 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E9AC31950, 16 bytes long.
 Data: < 2&#195;&#154;N           > 88 32 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024E9AC313B0, 16 bytes long.
 Data: <`2&#195;&#154;N           > 60 32 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024E9AC2A830, 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 0x0000024E9AC30F00, 16 bytes long.
 Data: < [&#193;&#154;N           > 18 5B C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024E9AC2C610, 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 0x0000024E9AC31220, 16 bytes long.
 Data: <&#240;Z&#193;&#154;N           > F0 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024E9AC316D0, 16 bytes long.
 Data: <&#200;Z&#193;&#154;N           > C8 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024E9AC30E60, 16 bytes long.
 Data: <&#160;Z&#193;&#154;N           > A0 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024E9AC311D0, 16 bytes long.
 Data: <xZ&#193;&#154;N           > 78 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024E9AC30E10, 16 bytes long.
 Data: <PZ&#193;&#154;N           > 50 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024E9AC31400, 16 bytes long.
 Data: <(Z&#193;&#154;N           > 28 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E9AC2C0D0, 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 0x0000024E9AC31A40, 16 bytes long.
 Data: < Z&#193;&#154;N           > 00 5A C1 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024E9AC15A00, 320 bytes long.
 Data: <@ &#195;&#154;N   &#208;&#192;&#194;&#154;N   > 40 1A C3 9A 4E 02 00 00 D0 C0 C2 9A 4E 02 00 00 
{269} normal block at 0x0000024E9AC31040, 16 bytes long.
 Data: <@2&#195;&#154;N           > 40 32 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024E9AC31B80, 16 bytes long.
 Data: < 2&#195;&#154;N           > 18 32 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024E9AC2C190, 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 0x0000024E9AC314F0, 16 bytes long.
 Data: <&#240;1&#195;&#154;N           > F0 31 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024E9AC2C6D0, 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 0x0000024E9AC31180, 16 bytes long.
 Data: <81&#195;&#154;N           > 38 31 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024E9AC30D20, 16 bytes long.
 Data: < 1&#195;&#154;N           > 10 31 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024E9AC319F0, 16 bytes long.
 Data: <&#232;0&#195;&#154;N           > E8 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024E9AC31090, 16 bytes long.
 Data: <&#192;0&#195;&#154;N           > C0 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024E9AC31A90, 16 bytes long.
 Data: < 0&#195;&#154;N           > 98 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024E9AC310E0, 16 bytes long.
 Data: <p0&#195;&#154;N           > 70 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024E9AC31310, 16 bytes long.
 Data: < &#172;&#194;&#154;N           > 90 AC C2 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024E9AC2AC90, 40 bytes long.
 Data: <  &#195;&#154;N   &#192;&#180;&#137;&#156;N   > 10 13 C3 9A 4E 02 00 00 C0 B4 89 9C 4E 02 00 00 
{255} normal block at 0x0000024E9AC30FF0, 16 bytes long.
 Data: <P0&#195;&#154;N           > 50 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024E9AC31B30, 16 bytes long.
 Data: <(0&#195;&#154;N           > 28 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024E9AC2C370, 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 0x0000024E9AC30EB0, 16 bytes long.
 Data: < 0&#195;&#154;N           > 00 30 C3 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000024E9AC33000, 992 bytes long.
 Data: <&#176; &#195;&#154;N   p&#195;&#194;&#154;N   > B0 0E C3 9A 4E 02 00 00 70 C3 C2 9A 4E 02 00 00 
{87} normal block at 0x0000024E9AC2C070, 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 0x0000024E9AC26470, 16 bytes long.
 Data: <&#176;&#171;&#194;&#154;N           > B0 AB C2 9A 4E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000024E9AC2ABB0, 40 bytes long.
 Data: <pd&#194;&#154;N   p&#192;&#194;&#154;N   > 70 64 C2 9A 4E 02 00 00 70 C0 C2 9A 4E 02 00 00 
{64} normal block at 0x0000024E9AC262E0, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024E9AC26290, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024E9AC263D0, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024E9AC265B0, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024E9AC26920, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024E9AC25F20, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024E9AC26A10, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024E9AC26150, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024E9AC26420, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024E9AC26600, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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