Task 38629012

Name MCL1_RE_A20_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND4530_0
Workunit 31578566
Created 25 Apr 2026, 0:19:52 UTC
Sent 25 Apr 2026, 0:19:59 UTC
Report deadline 30 Apr 2026, 0:19:59 UTC
Received 25 Apr 2026, 4:26:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650130
Run time 3 hours 52 min 54 sec
CPU time 3 hours 44 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,034.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.80 MB
Peak swap size 7.93 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:34:12 (12636): wrapper (7.9.26016): starting
02:34:12 (12636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
run.bat
run.sh
02:34:13 (12636): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:34:13 (12636): 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\1\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\1\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
06:25:59 (12636): C:/Windows/system32/cmd.exe exited; CPU time 13488.828125
06:25:59 (12636): 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: 307132671 bytes.
Dumping objects ->
{3835257} normal block at 0x000001E93D6E87E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001E93D6E8070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001E93D6E81C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001E93B9800D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001E93B9807D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001E93D6F7520, 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) : {3835168} normal block at 0x000001E93B97D130, 8 bytes long.
 Data: <  &#238;;&#233;   > 00 00 EE 3B E9 01 00 00 
{3833961} normal block at 0x000001E93B97D590, 8 bytes long.
 Data: < &#216;&#150;;&#233;   > 00 D8 96 3B E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E93B971940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E93B96F740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E93B985510, 16 bytes long.
 Data: <&#200;e ;&#233;           > C8 65 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E93B9856A0, 16 bytes long.
 Data: <&#160;e ;&#233;           > A0 65 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E93B980FF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E93B985740, 16 bytes long.
 Data: <xe ;&#233;           > 78 65 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E93B9856F0, 16 bytes long.
 Data: <Pe ;&#233;           > 50 65 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E93B985F60, 16 bytes long.
 Data: <(e ;&#233;           > 28 65 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E93B985A10, 16 bytes long.
 Data: < e ;&#233;           > 00 65 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E93B980140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E93B985790, 16 bytes long.
 Data: <X &#151;;&#233;           > 58 02 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E93B980C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E93B985420, 16 bytes long.
 Data: <0 &#151;;&#233;           > 30 02 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E93B9859C0, 16 bytes long.
 Data: <  &#151;;&#233;           > 08 02 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E93B985BA0, 16 bytes long.
 Data: <&#224; &#151;;&#233;           > E0 01 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E93B985970, 16 bytes long.
 Data: <&#184; &#151;;&#233;           > B8 01 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E93B985880, 16 bytes long.
 Data: <  &#151;;&#233;           > 90 01 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E93B9853D0, 16 bytes long.
 Data: <h &#151;;&#233;           > 68 01 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E93B9810B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E93B985380, 16 bytes long.
 Data: <@ &#151;;&#233;           > 40 01 97 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E93B970140, 320 bytes long.
 Data: < S ;&#233;   &#176;  ;&#233;   > 80 53 98 3B E9 01 00 00 B0 10 98 3B E9 01 00 00 
{276} normal block at 0x000001E93B9861E0, 16 bytes long.
 Data: <&#224;d ;&#233;           > E0 64 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E93B985E20, 16 bytes long.
 Data: <&#184;d ;&#233;           > B8 64 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E93B981470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E93B985330, 16 bytes long.
 Data: < d ;&#233;           > 90 64 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E93B981410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E93B985F10, 16 bytes long.
 Data: <&#216;c ;&#233;           > D8 63 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E93B9860A0, 16 bytes long.
 Data: <&#176;c ;&#233;           > B0 63 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E93B985920, 16 bytes long.
 Data: < c ;&#233;           > 88 63 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E93B986140, 16 bytes long.
 Data: <`c ;&#233;           > 60 63 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E93B985AB0, 16 bytes long.
 Data: <8c ;&#233;           > 38 63 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E93B985DD0, 16 bytes long.
 Data: < c ;&#233;           > 10 63 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E93B9852E0, 16 bytes long.
 Data: <   ;&#233;           > 90 02 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E93B980290, 40 bytes long.
 Data: <&#224;R ;&#233;    uo=&#233;   > E0 52 98 3B E9 01 00 00 20 75 6F 3D E9 01 00 00 
{262} normal block at 0x000001E93B985830, 16 bytes long.
 Data: <&#240;b ;&#233;           > F0 62 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E93B985A60, 16 bytes long.
 Data: <&#200;b ;&#233;           > C8 62 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E93B981230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E93B985B50, 16 bytes long.
 Data: <&#160;b ;&#233;           > A0 62 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E93B9862A0, 992 bytes long.
 Data: <P[ ;&#233;   0  ;&#233;   > 50 5B 98 3B E9 01 00 00 30 12 98 3B E9 01 00 00 
{94} normal block at 0x000001E93B981170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E93B97D540, 16 bytes long.
 Data: <   ;&#233;           > 80 06 98 3B E9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E93B980680, 40 bytes long.
 Data: <@&#213;&#151;;&#233;   p  ;&#233;   > 40 D5 97 3B E9 01 00 00 70 11 98 3B E9 01 00 00 
{71} normal block at 0x000001E93B97D450, 16 bytes long.
 Data: < &#234;&#252;K&#247;           > 80 EA FC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E93B97DCC0, 16 bytes long.
 Data: <@&#233;&#252;K&#247;           > 40 E9 FC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E93B97D400, 16 bytes long.
 Data: <&#248;W&#249;K&#247;           > F8 57 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E93B97D900, 16 bytes long.
 Data: <&#216;W&#249;K&#247;           > D8 57 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E93B97CFA0, 16 bytes long.
 Data: <P &#249;K&#247;           > 50 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E93B97D0E0, 16 bytes long.
 Data: <0 &#249;K&#247;           > 30 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E93B97D090, 16 bytes long.
 Data: <&#224; &#249;K&#247;           > E0 02 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E93B97D720, 16 bytes long.
 Data: <  &#249;K&#247;           > 10 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E93B97DC70, 16 bytes long.
 Data: <p &#249;K&#247;           > 70 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E93B97DB80, 16 bytes long.
 Data: < &#192;&#247;K&#247;           > 18 C0 F7 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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