Task 38621199

Name MCL1_A27_A40_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND1630_1
Workunit 31563111
Created 20 Apr 2026, 7:05:23 UTC
Sent 20 Apr 2026, 7:05:27 UTC
Report deadline 25 Apr 2026, 7:05:27 UTC
Received 20 Apr 2026, 9:56:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 2 hours 19 min 33 sec
CPU time 2 hours 16 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.08 MB
Peak swap size 5.07 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:19:17 (1792): wrapper (7.9.26016): starting
01:19:17 (1792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
01:19:18 (1792): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:19:18 (1792): 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
03:38:10 (1792): C:/Windows/system32/cmd.exe exited; CPU time 8207.046875
03:38:10 (1792): 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: 161325263 bytes.
Dumping objects ->
{3835315} normal block at 0x00000148B80B53A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000148B6376C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000148B6376BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x00000148B6376EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x00000148B63769A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x00000148B8026410, 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) : {3835227} normal block at 0x00000148B636FBA0, 8 bytes long.
 Data: <  z&#182;H   > 00 00 7A B6 48 01 00 00 
{3833963} normal block at 0x00000148B636F100, 8 bytes long.
 Data: <&#240;&#234;&#229;&#183;H   > F0 EA E5 B7 48 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000148B6362EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000148B6364230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000148B6377780, 16 bytes long.
 Data: <(&#132;7&#182;H           > 28 84 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000148B6377D20, 16 bytes long.
 Data: < &#132;7&#182;H           > 00 84 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000148B63730D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000148B6377820, 16 bytes long.
 Data: <&#216;&#131;7&#182;H           > D8 83 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000148B6377730, 16 bytes long.
 Data: <&#176;&#131;7&#182;H           > B0 83 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000148B63779B0, 16 bytes long.
 Data: < &#131;7&#182;H           > 88 83 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000148B63776E0, 16 bytes long.
 Data: <`&#131;7&#182;H           > 60 83 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000148B6376F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000148B63774B0, 16 bytes long.
 Data: <&#216;(7&#182;H           > D8 28 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000148B6372A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000148B6377B40, 16 bytes long.
 Data: <&#176;(7&#182;H           > B0 28 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000148B6377320, 16 bytes long.
 Data: < (7&#182;H           > 88 28 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000148B6377A50, 16 bytes long.
 Data: <`(7&#182;H           > 60 28 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000148B6377960, 16 bytes long.
 Data: <8(7&#182;H           > 38 28 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000148B6377910, 16 bytes long.
 Data: < (7&#182;H           > 10 28 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000148B6377280, 16 bytes long.
 Data: <&#232;'7&#182;H           > E8 27 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000148B63733D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000148B6377550, 16 bytes long.
 Data: <&#192;'7&#182;H           > C0 27 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000148B63727C0, 320 bytes long.
 Data: <Pu7&#182;H   &#208;37&#182;H   > 50 75 37 B6 48 01 00 00 D0 33 37 B6 48 01 00 00 
{277} normal block at 0x00000148B6377FA0, 16 bytes long.
 Data: <@&#131;7&#182;H           > 40 83 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000148B6377AF0, 16 bytes long.
 Data: < &#131;7&#182;H           > 18 83 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000148B63735B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000148B63778C0, 16 bytes long.
 Data: <&#240;&#130;7&#182;H           > F0 82 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000148B6373010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000148B6377230, 16 bytes long.
 Data: <8&#130;7&#182;H           > 38 82 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000148B63771E0, 16 bytes long.
 Data: < &#130;7&#182;H           > 10 82 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000148B6377140, 16 bytes long.
 Data: <&#232; 7&#182;H           > E8 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000148B63777D0, 16 bytes long.
 Data: <&#192; 7&#182;H           > C0 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000148B6377CD0, 16 bytes long.
 Data: <  7&#182;H           > 98 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000148B6377690, 16 bytes long.
 Data: <p 7&#182;H           > 70 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000148B63773C0, 16 bytes long.
 Data: <0p7&#182;H           > 30 70 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000148B6377030, 40 bytes long.
 Data: <&#192;s7&#182;H    d &#184;H   > C0 73 37 B6 48 01 00 00 10 64 02 B8 48 01 00 00 
{263} normal block at 0x00000148B6377F50, 16 bytes long.
 Data: <P 7&#182;H           > 50 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000148B6378090, 16 bytes long.
 Data: <( 7&#182;H           > 28 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000148B6373610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000148B6377F00, 16 bytes long.
 Data: <  7&#182;H           > 00 81 37 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000148B6378100, 992 bytes long.
 Data: <  7&#182;H    67&#182;H   > 00 7F 37 B6 48 01 00 00 10 36 37 B6 48 01 00 00 
{95} normal block at 0x00000148B6372E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000148B636F380, 16 bytes long.
 Data: <&#240;&#204;5&#182;H           > F0 CC 35 B6 48 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000148B635CCF0, 40 bytes long.
 Data: < &#243;6&#182;H    .7&#182;H   > 80 F3 36 B6 48 01 00 00 90 2E 37 B6 48 01 00 00 
{72} normal block at 0x00000148B636F3D0, 16 bytes long.
 Data: < &#234; J&#247;           > 80 EA 0C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000148B636FB50, 16 bytes long.
 Data: <@&#233; J&#247;           > 40 E9 0C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000148B636F8D0, 16 bytes long.
 Data: <&#248;W	J&#247;           > F8 57 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000148B636EED0, 16 bytes long.
 Data: <&#216;W	J&#247;           > D8 57 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000148B636FA60, 16 bytes long.
 Data: <P 	J&#247;           > 50 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000148B636F740, 16 bytes long.
 Data: <0 	J&#247;           > 30 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000148B636FA10, 16 bytes long.
 Data: <&#224; 	J&#247;           > E0 02 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000148B636F9C0, 16 bytes long.
 Data: <  	J&#247;           > 10 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000148B636F240, 16 bytes long.
 Data: <p 	J&#247;           > 70 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000148B636F0B0, 16 bytes long.
 Data: < &#192; J&#247;           > 18 C0 07 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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