Task 38628528

Name MCL1_RE_A01_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND9761_0
Workunit 31578151
Created 24 Apr 2026, 19:35:34 UTC
Sent 24 Apr 2026, 19:35:48 UTC
Report deadline 29 Apr 2026, 19:35:48 UTC
Received 24 Apr 2026, 21:15:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 1 hours 39 min 36 sec
CPU time 1 hours 40 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.91 MB
Peak swap size 12.82 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:37:39 (201384): wrapper (7.9.26016): starting
20:37:39 (201384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A26_0.pdb
QB_A01_A26_0.xml
QB_A01_A26.inpcrd
QB_A01_A26_input.yaml
QB_A01_A26.pdb
QB_A01_A26.prmtop
QB_A01_A26_sys.xml
run.bat
run.sh
20:37:40 (201384): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:37:40 (201384): 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
22:14:37 (201384): C:/Windows/system32/cmd.exe exited; CPU time 6014.593750
22:14:37 (201384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 92255627 bytes.
Dumping objects ->
{3835658} normal block at 0x0000027BA2DCC970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x0000027BA1084E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000027BA1084D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x0000027BA1084CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x0000027BA1084B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x0000027BA2E14440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000027BA10D1C10, 175 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) : {3835569} normal block at 0x0000027BA107D330, 8 bytes long.
 Data: <  c&#161;{   > 00 00 63 A1 7B 02 00 00 
{3834740} normal block at 0x0000027BA10D13A0, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000027BA107DCE0, 8 bytes long.
 Data: <`&#215; &#161;{   > 60 D7 06 A1 7B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027BA1071550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027BA1071CD0, 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 0x0000027BA1086110, 16 bytes long.
 Data: <xg &#161;{           > 78 67 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027BA1086250, 16 bytes long.
 Data: <Pg &#161;{           > 50 67 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027BA1081380, 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 0x0000027BA10856C0, 16 bytes long.
 Data: <(g &#161;{           > 28 67 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027BA1086020, 16 bytes long.
 Data: < g &#161;{           > 00 67 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027BA1085F30, 16 bytes long.
 Data: <&#216;f &#161;{           > D8 66 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027BA1085800, 16 bytes long.
 Data: <&#176;f &#161;{           > B0 66 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027BA1084DC0, 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 0x0000027BA10855D0, 16 bytes long.
 Data: <   &#161;{           > 88 08 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027BA1081500, 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 0x0000027BA1085D50, 16 bytes long.
 Data: <`  &#161;{           > 60 08 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027BA1085760, 16 bytes long.
 Data: <8  &#161;{           > 38 08 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027BA1085A80, 16 bytes long.
 Data: <   &#161;{           > 10 08 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027BA1085C10, 16 bytes long.
 Data: <&#232;  &#161;{           > E8 07 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027BA1085620, 16 bytes long.
 Data: <&#192;  &#161;{           > C0 07 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027BA1085E40, 16 bytes long.
 Data: <   &#161;{           > 98 07 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027BA1081080, 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 0x0000027BA10862F0, 16 bytes long.
 Data: <p  &#161;{           > 70 07 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027BA1080770, 320 bytes long.
 Data: <&#240;b &#161;{      &#161;{   > F0 62 08 A1 7B 02 00 00 80 10 08 A1 7B 02 00 00 
{277} normal block at 0x0000027BA1085A30, 16 bytes long.
 Data: < f &#161;{           > 90 66 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027BA1085B20, 16 bytes long.
 Data: <hf &#161;{           > 68 66 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027BA1080C00, 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 0x0000027BA10859E0, 16 bytes long.
 Data: <@f &#161;{           > 40 66 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027BA10810E0, 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 0x0000027BA1085DF0, 16 bytes long.
 Data: < e &#161;{           > 88 65 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027BA1085D00, 16 bytes long.
 Data: <`e &#161;{           > 60 65 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027BA1085490, 16 bytes long.
 Data: <8e &#161;{           > 38 65 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027BA1085850, 16 bytes long.
 Data: < e &#161;{           > 10 65 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027BA1085670, 16 bytes long.
 Data: <&#232;d &#161;{           > E8 64 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027BA1085B70, 16 bytes long.
 Data: <&#192;d &#161;{           > C0 64 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027BA1085BC0, 16 bytes long.
 Data: < O &#161;{           > 80 4F 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027BA1084F80, 40 bytes long.
 Data: <&#192;[ &#161;{   @D&#225;&#162;{   > C0 5B 08 A1 7B 02 00 00 40 44 E1 A2 7B 02 00 00 
{263} normal block at 0x0000027BA10863E0, 16 bytes long.
 Data: <&#160;d &#161;{           > A0 64 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027BA10858F0, 16 bytes long.
 Data: <xd &#161;{           > 78 64 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027BA1080B40, 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 0x0000027BA1085990, 16 bytes long.
 Data: <Pd &#161;{           > 50 64 08 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027BA1086450, 992 bytes long.
 Data: < Y &#161;{   @  &#161;{   > 90 59 08 A1 7B 02 00 00 40 0B 08 A1 7B 02 00 00 
{95} normal block at 0x0000027BA1081560, 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 0x0000027BA107DF60, 16 bytes long.
 Data: <   &#161;{           > 80 03 07 A1 7B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000027BA1070380, 40 bytes long.
 Data: <`&#223; &#161;{   `  &#161;{   > 60 DF 07 A1 7B 02 00 00 60 15 08 A1 7B 02 00 00 
{72} normal block at 0x0000027BA107D060, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027BA107D010, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027BA107D380, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027BA107D600, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027BA107DF10, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027BA107D740, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027BA107D420, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027BA107D6F0, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027BA107DEC0, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027BA107DD30, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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