Task 38626124

Name MCL1_RE_A10_A36_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND2318_0
Workunit 31576232
Created 24 Apr 2026, 8:58:23 UTC
Sent 24 Apr 2026, 8:58:37 UTC
Report deadline 29 Apr 2026, 8:58:37 UTC
Received 24 Apr 2026, 11:14:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 2 hours 10 min 8 sec
CPU time 1 hours 56 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.87 MB
Peak swap size 6.68 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:02:19 (8064): wrapper (7.9.26016): starting
05:02:19 (8064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A36_0.pdb
QB_A10_A36_0.xml
QB_A10_A36.inpcrd
QB_A10_A36_input.yaml
QB_A10_A36.pdb
QB_A10_A36.prmtop
QB_A10_A36_sys.xml
run.bat
run.sh
05:02:20 (8064): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:02:20 (8064): 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
07:11:38 (8064): C:/Windows/system32/cmd.exe exited; CPU time 7002.453125
07:11:38 (8064): 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: 116589925 bytes.
Dumping objects ->
{3835578} normal block at 0x0000022E7DACCC10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000022E7DACD380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000022E7BDD4D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x0000022E7BDD4F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000022E7BDD4CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x0000022E7DB14DC0, 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) : {3835490} normal block at 0x0000022E7BDCD3C0, 8 bytes long.
 Data: <  ~}.   > 00 00 7E 7D 2E 02 00 00 
{3833951} normal block at 0x0000022E7BDCD410, 8 bytes long.
 Data: <@&#217;&#219;{.   > 40 D9 DB 7B 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022E7BDC14B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E7BDC1D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000022E7BDD64D0, 16 bytes long.
 Data: <hh&#221;{.           > 68 68 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022E7BDD6200, 16 bytes long.
 Data: <@h&#221;{.           > 40 68 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022E7BDD1590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000022E7BDD5BC0, 16 bytes long.
 Data: < h&#221;{.           > 18 68 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022E7BDD5850, 16 bytes long.
 Data: <&#240;g&#221;{.           > F0 67 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022E7BDD5710, 16 bytes long.
 Data: <&#200;g&#221;{.           > C8 67 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022E7BDD63E0, 16 bytes long.
 Data: <&#160;g&#221;{.           > A0 67 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022E7BDD4C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000022E7BDD6340, 16 bytes long.
 Data: <&#168;&#182;&#219;{.           > A8 B6 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022E7BDD1530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000022E7BDD58F0, 16 bytes long.
 Data: < &#182;&#219;{.           > 80 B6 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022E7BDD5B70, 16 bytes long.
 Data: <X&#182;&#219;{.           > 58 B6 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E7BDD5670, 16 bytes long.
 Data: <0&#182;&#219;{.           > 30 B6 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022E7BDD6020, 16 bytes long.
 Data: < &#182;&#219;{.           > 08 B6 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022E7BDD5E90, 16 bytes long.
 Data: <&#224;&#181;&#219;{.           > E0 B5 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022E7BDD6110, 16 bytes long.
 Data: <&#184;&#181;&#219;{.           > B8 B5 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022E7BDD0E70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000022E7BDD58A0, 16 bytes long.
 Data: < &#181;&#219;{.           > 90 B5 DB 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022E7BDBB590, 320 bytes long.
 Data: <&#160;X&#221;{.   p &#221;{.   > A0 58 DD 7B 2E 02 00 00 70 0E DD 7B 2E 02 00 00 
{271} normal block at 0x0000022E7BDD62F0, 16 bytes long.
 Data: < g&#221;{.           > 80 67 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022E7BDD5AD0, 16 bytes long.
 Data: <Xg&#221;{.           > 58 67 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022E7BDD18F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000022E7BDD5F80, 16 bytes long.
 Data: <0g&#221;{.           > 30 67 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E7BDD0F90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000022E7BDD5E40, 16 bytes long.
 Data: <xf&#221;{.           > 78 66 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E7BDD5990, 16 bytes long.
 Data: <Pf&#221;{.           > 50 66 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E7BDD59E0, 16 bytes long.
 Data: <(f&#221;{.           > 28 66 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022E7BDD5620, 16 bytes long.
 Data: < f&#221;{.           > 00 66 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022E7BDD6430, 16 bytes long.
 Data: <&#216;e&#221;{.           > D8 65 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E7BDD61B0, 16 bytes long.
 Data: <&#176;e&#221;{.           > B0 65 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022E7BDD55D0, 16 bytes long.
 Data: <pI&#221;{.           > 70 49 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022E7BDD4970, 40 bytes long.
 Data: <&#208;U&#221;{.   &#192;M&#177;}.   > D0 55 DD 7B 2E 02 00 00 C0 4D B1 7D 2E 02 00 00 
{257} normal block at 0x0000022E7BDD6390, 16 bytes long.
 Data: < e&#221;{.           > 90 65 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022E7BDD5FD0, 16 bytes long.
 Data: <he&#221;{.           > 68 65 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022E7BDD0B70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000022E7BDD5A30, 16 bytes long.
 Data: <@e&#221;{.           > 40 65 DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022E7BDD6540, 992 bytes long.
 Data: <0Z&#221;{.   p &#221;{.   > 30 5A DD 7B 2E 02 00 00 70 0B DD 7B 2E 02 00 00 
{89} normal block at 0x0000022E7BDD1950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000022E7BDCDB90, 16 bytes long.
 Data: < O&#221;{.           > 90 4F DD 7B 2E 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022E7BDD4F90, 40 bytes long.
 Data: < &#219;&#220;{.   P &#221;{.   > 90 DB DC 7B 2E 02 00 00 50 19 DD 7B 2E 02 00 00 
{66} normal block at 0x0000022E7BDCDE10, 16 bytes long.
 Data: < &#234;&#198;&#207;&#246;           > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E7BDCE040, 16 bytes long.
 Data: <@&#233;&#198;&#207;&#246;           > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E7BDCD9B0, 16 bytes long.
 Data: <&#248;W&#195;&#207;&#246;           > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E7BDCD7D0, 16 bytes long.
 Data: <&#216;W&#195;&#207;&#246;           > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022E7BDCD820, 16 bytes long.
 Data: <P &#195;&#207;&#246;           > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022E7BDCD5F0, 16 bytes long.
 Data: <0 &#195;&#207;&#246;           > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022E7BDCD5A0, 16 bytes long.
 Data: <&#224; &#195;&#207;&#246;           > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022E7BDCD2D0, 16 bytes long.
 Data: <  &#195;&#207;&#246;           > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022E7BDCDFA0, 16 bytes long.
 Data: <p &#195;&#207;&#246;           > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022E7BDCDE60, 16 bytes long.
 Data: < &#192;&#193;&#207;&#246;           > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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