Task 38622341

Name MCL1_A06_A04_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND3438_0
Workunit 31573121
Created 20 Apr 2026, 16:54:16 UTC
Sent 20 Apr 2026, 16:54:19 UTC
Report deadline 25 Apr 2026, 16:54:19 UTC
Received 20 Apr 2026, 19:09:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610803
Run time 2 hours 4 min 23 sec
CPU time 2 hours 0 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,342.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.55 MB
Peak swap size 3.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:04:47 (17788): wrapper (7.9.26016): starting
13:04:47 (17788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
13:04:48 (17788): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:04:48 (17788): 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 'D:\Programs\BOINC\Data\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 'D:\Programs\BOINC\Data\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
15:08:21 (17788): C:/Windows/system32/cmd.exe exited; CPU time 7254.281250
15:08:21 (17788): 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: 2515291 bytes.
Dumping objects ->
{3835206} normal block at 0x00000266F2905320, 48 bytes long.
 Data: <PATH=D:\Programs> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 73 
{3835195} normal block at 0x00000266F29052B0, 48 bytes long.
 Data: <HOME=D:\Programs> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 73 
{3835184} normal block at 0x00000266F29056A0, 48 bytes long.
 Data: <TMP=D:\Programs\> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 73 5C 
{3835173} normal block at 0x00000266F29055C0, 48 bytes long.
 Data: <TEMP=D:\Programs> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 73 
{3835162} normal block at 0x00000266F2905550, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835131} normal block at 0x00000266F45BB980, 64 bytes long.
 Data: <PATH=D:\Programs> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 73 
..\api\boinc_api.cpp(309) : {3835118} normal block at 0x00000266F28FE290, 8 bytes long.
 Data: <  &#139;&#242;f   > 00 00 8B F2 66 02 00 00 
{3833973} normal block at 0x00000266F28FDCF0, 8 bytes long.
 Data: <&#192;&#175;\&#244;f   > C0 AF 5C F4 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000266F28F2780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000266F28EEA80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000266F2906A90, 16 bytes long.
 Data: <Xp &#242;f           > 58 70 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000266F2906950, 16 bytes long.
 Data: <0p &#242;f           > 30 70 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000266F28FFEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000266F2906900, 16 bytes long.
 Data: < p &#242;f           > 08 70 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000266F29068B0, 16 bytes long.
 Data: <&#224;o &#242;f           > E0 6F 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000266F2906090, 16 bytes long.
 Data: <&#184;o &#242;f           > B8 6F 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000266F29067C0, 16 bytes long.
 Data: < o &#242;f           > 90 6F 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000266F29054E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000266F2906720, 16 bytes long.
 Data: <&#200;  &#242;f           > C8 19 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000266F28FFC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000266F2906680, 16 bytes long.
 Data: <&#160;  &#242;f           > A0 19 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000266F2906630, 16 bytes long.
 Data: <x  &#242;f           > 78 19 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000266F29065E0, 16 bytes long.
 Data: <P  &#242;f           > 50 19 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000266F29060E0, 16 bytes long.
 Data: <(  &#242;f           > 28 19 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000266F2906590, 16 bytes long.
 Data: <   &#242;f           > 00 19 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000266F2906180, 16 bytes long.
 Data: <&#216;  &#242;f           > D8 18 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000266F28FFB20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000266F2906860, 16 bytes long.
 Data: <&#176;  &#242;f           > B0 18 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000266F28F18B0, 320 bytes long.
 Data: <`h &#242;f    &#251; &#242;f   > 60 68 90 F2 66 02 00 00 20 FB 8F F2 66 02 00 00 
{282} normal block at 0x00000266F2906810, 16 bytes long.
 Data: <po &#242;f           > 70 6F 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000266F2906450, 16 bytes long.
 Data: <Ho &#242;f           > 48 6F 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000266F28FF940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000266F2906540, 16 bytes long.
 Data: < o &#242;f           > 20 6F 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000266F28FF8E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000266F2906400, 16 bytes long.
 Data: <hn &#242;f           > 68 6E 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000266F2906A40, 16 bytes long.
 Data: <@n &#242;f           > 40 6E 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000266F2906310, 16 bytes long.
 Data: < n &#242;f           > 18 6E 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000266F29064F0, 16 bytes long.
 Data: <&#240;m &#242;f           > F0 6D 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000266F2906130, 16 bytes long.
 Data: <&#200;m &#242;f           > C8 6D 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000266F2906BD0, 16 bytes long.
 Data: <&#160;m &#242;f           > A0 6D 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000266F29064A0, 16 bytes long.
 Data: <&#208;Q &#242;f           > D0 51 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000266F29051D0, 40 bytes long.
 Data: <&#160;d &#242;f    &#185;[&#244;f   > A0 64 90 F2 66 02 00 00 80 B9 5B F4 66 02 00 00 
{268} normal block at 0x00000266F2905FF0, 16 bytes long.
 Data: < m &#242;f           > 80 6D 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000266F29066D0, 16 bytes long.
 Data: <Xm &#242;f           > 58 6D 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000266F28FF880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000266F2906270, 16 bytes long.
 Data: <0m &#242;f           > 30 6D 90 F2 66 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000266F2906D30, 992 bytes long.
 Data: <pb &#242;f    &#248; &#242;f   > 70 62 90 F2 66 02 00 00 80 F8 8F F2 66 02 00 00 
{100} normal block at 0x00000266F29003C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000266F28FDA70, 16 bytes long.
 Data: <&#176;  &#242;f           > B0 10 8F F2 66 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000266F28F10B0, 40 bytes long.
 Data: <p&#218; &#242;f   &#192;  &#242;f   > 70 DA 8F F2 66 02 00 00 C0 03 90 F2 66 02 00 00 
{77} normal block at 0x00000266F28FDCA0, 16 bytes long.
 Data: < &#234;88&#246;           > 80 EA 38 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000266F28FD6B0, 16 bytes long.
 Data: <@&#233;88&#246;           > 40 E9 38 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000266F28FD7F0, 16 bytes long.
 Data: <&#248;W58&#246;           > F8 57 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000266F28FDED0, 16 bytes long.
 Data: <&#216;W58&#246;           > D8 57 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000266F28FD4D0, 16 bytes long.
 Data: <P 58&#246;           > 50 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000266F28FD9D0, 16 bytes long.
 Data: <0 58&#246;           > 30 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000266F28FD980, 16 bytes long.
 Data: <&#224; 58&#246;           > E0 02 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000266F28FDDE0, 16 bytes long.
 Data: <  58&#246;           > 10 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000266F28FD610, 16 bytes long.
 Data: <p 58&#246;           > 70 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000266F28FE100, 16 bytes long.
 Data: < &#192;38&#246;           > 18 C0 33 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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