Task 38611859

Name MCL1_A26_A35_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND9664_0
Workunit 31564533
Created 16 Apr 2026, 0:11:37 UTC
Sent 16 Apr 2026, 0:11:44 UTC
Report deadline 21 Apr 2026, 0:11:44 UTC
Received 16 Apr 2026, 6:30:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651493
Run time 5 hours 59 min 58 sec
CPU time 5 hours 59 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,566.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.59 MB
Peak swap size 4.95 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:27:56 (20364): wrapper (7.9.26016): starting
10:27:56 (20364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
10:27:59 (20364): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:27:59 (20364): 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
16:29:06 (20364): C:/Windows/system32/cmd.exe exited; CPU time 21598.375000
16:29:06 (20364): 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: 277875511 bytes.
Dumping objects ->
{3835188} normal block at 0x000001D960FC6D50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001D960FC61F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001D960FC6880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835155} normal block at 0x000001D960FC66C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001D960FC6C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835113} normal block at 0x000001D962B93360, 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) : {3835100} normal block at 0x000001D960F95DE0, 8 bytes long.
 Data: <  &#167;b&#217;   > 00 00 A7 62 D9 01 00 00 
{3833943} normal block at 0x000001D960F952A0, 8 bytes long.
 Data: <` &#252;`&#217;   > 60 80 FC 60 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001D960FA1A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D960F85C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001D960FA2C90, 16 bytes long.
 Data: < =&#250;`&#217;           > 18 3D FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D960FA2E70, 16 bytes long.
 Data: <&#240;<&#250;`&#217;           > F0 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D960F9BF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001D960FA29C0, 16 bytes long.
 Data: <&#200;<&#250;`&#217;           > C8 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D960FA30F0, 16 bytes long.
 Data: <&#160;<&#250;`&#217;           > A0 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D960FA2FB0, 16 bytes long.
 Data: <x<&#250;`&#217;           > 78 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D960FA37D0, 16 bytes long.
 Data: <P<&#250;`&#217;           > 50 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D960F9A110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001D960FA2BA0, 16 bytes long.
 Data: <&#184;[&#248;`&#217;           > B8 5B F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D960F9B660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001D960FA3140, 16 bytes long.
 Data: < [&#248;`&#217;           > 90 5B F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D960FA2CE0, 16 bytes long.
 Data: <h[&#248;`&#217;           > 68 5B F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D960FA3640, 16 bytes long.
 Data: <@[&#248;`&#217;           > 40 5B F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D960FA2DD0, 16 bytes long.
 Data: < [&#248;`&#217;           > 18 5B F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D960FA2D80, 16 bytes long.
 Data: <&#240;Z&#248;`&#217;           > F0 5A F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D960FA2EC0, 16 bytes long.
 Data: <&#200;Z&#248;`&#217;           > C8 5A F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D960F9BEA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001D960FA3550, 16 bytes long.
 Data: <&#160;Z&#248;`&#217;           > A0 5A F8 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D960F85AA0, 320 bytes long.
 Data: <P5&#250;`&#217;   &#160;&#190;&#249;`&#217;   > 50 35 FA 60 D9 01 00 00 A0 BE F9 60 D9 01 00 00 
{267} normal block at 0x000001D960FA3500, 16 bytes long.
 Data: <0<&#250;`&#217;           > 30 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D960FA3320, 16 bytes long.
 Data: < <&#250;`&#217;           > 08 3C FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D960F9B960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001D960FA2F10, 16 bytes long.
 Data: <&#224;;&#250;`&#217;           > E0 3B FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D960F9BE40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001D960FA34B0, 16 bytes long.
 Data: <(;&#250;`&#217;           > 28 3B FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D960FA3780, 16 bytes long.
 Data: < ;&#250;`&#217;           > 00 3B FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D960FA2E20, 16 bytes long.
 Data: <&#216;:&#250;`&#217;           > D8 3A FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D960FA2F60, 16 bytes long.
 Data: <&#176;:&#250;`&#217;           > B0 3A FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D960FA3460, 16 bytes long.
 Data: < :&#250;`&#217;           > 88 3A FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D960FA2920, 16 bytes long.
 Data: <`:&#250;`&#217;           > 60 3A FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D960FA2D30, 16 bytes long.
 Data: <&#176;&#163;&#249;`&#217;           > B0 A3 F9 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D960F9A3B0, 40 bytes long.
 Data: <0-&#250;`&#217;   `3&#185;b&#217;   > 30 2D FA 60 D9 01 00 00 60 33 B9 62 D9 01 00 00 
{253} normal block at 0x000001D960FA3370, 16 bytes long.
 Data: <@:&#250;`&#217;           > 40 3A FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D960FA2BF0, 16 bytes long.
 Data: < :&#250;`&#217;           > 18 3A FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D960F9BD80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001D960FA30A0, 16 bytes long.
 Data: <&#240;9&#250;`&#217;           > F0 39 FA 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001D960FA39F0, 992 bytes long.
 Data: <&#160;0&#250;`&#217;    &#189;&#249;`&#217;   > A0 30 FA 60 D9 01 00 00 80 BD F9 60 D9 01 00 00 
{85} normal block at 0x000001D960F9B540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001D960F959D0, 16 bytes long.
 Data: <P&#166;&#249;`&#217;           > 50 A6 F9 60 D9 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001D960F9A650, 40 bytes long.
 Data: <&#208;Y&#249;`&#217;   @&#181;&#249;`&#217;   > D0 59 F9 60 D9 01 00 00 40 B5 F9 60 D9 01 00 00 
{62} normal block at 0x000001D960F95660, 16 bytes long.
 Data: < &#234;&#241;n&#246;           > 80 EA F1 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D960F95610, 16 bytes long.
 Data: <@&#233;&#241;n&#246;           > 40 E9 F1 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D960F95F70, 16 bytes long.
 Data: <&#248;W&#238;n&#246;           > F8 57 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D960F95D90, 16 bytes long.
 Data: <&#216;W&#238;n&#246;           > D8 57 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D960F95520, 16 bytes long.
 Data: <P &#238;n&#246;           > 50 04 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D960F95980, 16 bytes long.
 Data: <0 &#238;n&#246;           > 30 04 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D960F95D40, 16 bytes long.
 Data: <&#224; &#238;n&#246;           > E0 02 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D960F95430, 16 bytes long.
 Data: <  &#238;n&#246;           > 10 04 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D960F95C50, 16 bytes long.
 Data: <p &#238;n&#246;           > 70 04 EE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D960F95CF0, 16 bytes long.
 Data: < &#192;&#236;n&#246;           > 18 C0 EC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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