Task 38607045

Name MCL1_A24_A29_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND3962_2
Workunit 31560362
Created 14 Apr 2026, 8:34:07 UTC
Sent 14 Apr 2026, 8:34:15 UTC
Report deadline 19 Apr 2026, 8:34:15 UTC
Received 14 Apr 2026, 21:31:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 3 hours 11 min 34 sec
CPU time 2 hours 44 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.16 MB
Peak swap size 5.09 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:21:32 (31244): wrapper (7.9.26016): starting
20:21:32 (31244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
20:21:34 (31244): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:34 (31244): 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:\Boinc\slots\13\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:\Boinc\slots\13\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
23:31:24 (31244): C:/Windows/system32/cmd.exe exited; CPU time 9841.312500
23:31:24 (31244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 240214567 bytes.
Dumping objects ->
{3835500} normal block at 0x000002B0756296C0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835489} normal block at 0x000002B077357320, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835478} normal block at 0x000002B0773574A0, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835467} normal block at 0x000002B077356FC0, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835456} normal block at 0x000002B0773572C0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835425} normal block at 0x000002B0756290A0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x000002B0755FD900, 8 bytes long.
 Data: <  Yu&#176;   > 00 00 59 75 B0 02 00 00 
{3833967} normal block at 0x000002B0755FE0D0, 8 bytes long.
 Data: <&#160;&#217;^u&#176;   > A0 D9 5E 75 B0 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B0755F1790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B0755F26F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002B075606080, 16 bytes long.
 Data: < j`u&#176;           > 08 6A 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B075605770, 16 bytes long.
 Data: <&#224;i`u&#176;           > E0 69 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B0756014C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002B075606260, 16 bytes long.
 Data: <&#184;i`u&#176;           > B8 69 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B075605720, 16 bytes long.
 Data: < i`u&#176;           > 90 69 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B075605A40, 16 bytes long.
 Data: <hi`u&#176;           > 68 69 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B0756059F0, 16 bytes long.
 Data: <@i`u&#176;           > 40 69 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B0755FFBD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002B075606670, 16 bytes long.
 Data: <&#248;&#244;^u&#176;           > F8 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B075601460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002B0756063A0, 16 bytes long.
 Data: <&#208;&#244;^u&#176;           > D0 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B075606120, 16 bytes long.
 Data: <&#168;&#244;^u&#176;           > A8 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B075606620, 16 bytes long.
 Data: < &#244;^u&#176;           > 80 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B0756060D0, 16 bytes long.
 Data: <X&#244;^u&#176;           > 58 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B075605C70, 16 bytes long.
 Data: <0&#244;^u&#176;           > 30 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B0756065D0, 16 bytes long.
 Data: < &#244;^u&#176;           > 08 F4 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B0756010A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002B075606530, 16 bytes long.
 Data: <&#224;&#243;^u&#176;           > E0 F3 5E 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B0755EF3E0, 320 bytes long.
 Data: <0e`u&#176;   &#160; `u&#176;   > 30 65 60 75 B0 02 00 00 A0 10 60 75 B0 02 00 00 
{279} normal block at 0x000002B075605950, 16 bytes long.
 Data: < i`u&#176;           > 20 69 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B0756061C0, 16 bytes long.
 Data: <&#248;h`u&#176;           > F8 68 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B0756012E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002B075606030, 16 bytes long.
 Data: <&#208;h`u&#176;           > D0 68 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B075601340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002B075605D10, 16 bytes long.
 Data: < h`u&#176;           > 18 68 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B075605FE0, 16 bytes long.
 Data: <&#240;g`u&#176;           > F0 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B075605F90, 16 bytes long.
 Data: <&#200;g`u&#176;           > C8 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B0756064E0, 16 bytes long.
 Data: <&#160;g`u&#176;           > A0 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B075605900, 16 bytes long.
 Data: <xg`u&#176;           > 78 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B075606210, 16 bytes long.
 Data: <Pg`u&#176;           > 50 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B075605C20, 16 bytes long.
 Data: < &#250;_u&#176;           > 80 FA 5F 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B0755FFA80, 40 bytes long.
 Data: < \`u&#176;   &#160; bu&#176;   > 20 5C 60 75 B0 02 00 00 A0 90 62 75 B0 02 00 00 
{265} normal block at 0x000002B075605AE0, 16 bytes long.
 Data: <0g`u&#176;           > 30 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B075606580, 16 bytes long.
 Data: < g`u&#176;           > 08 67 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B075601040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002B0756058B0, 16 bytes long.
 Data: <&#224;f`u&#176;           > E0 66 60 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B0756066E0, 992 bytes long.
 Data: <&#176;X`u&#176;   @ `u&#176;   > B0 58 60 75 B0 02 00 00 40 10 60 75 B0 02 00 00 
{97} normal block at 0x000002B075601280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002B0755FDB80, 16 bytes long.
 Data: <&#176;&#245;_u&#176;           > B0 F5 5F 75 B0 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B0755FF5B0, 40 bytes long.
 Data: < &#219;_u&#176;     `u&#176;   > 80 DB 5F 75 B0 02 00 00 80 12 60 75 B0 02 00 00 
{74} normal block at 0x000002B0755FDEA0, 16 bytes long.
 Data: < &#234;2&&#247;           > 80 EA 32 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B0755FDCC0, 16 bytes long.
 Data: <@&#233;2&&#247;           > 40 E9 32 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B0755FDB30, 16 bytes long.
 Data: <&#248;W/&&#247;           > F8 57 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B0755FDE50, 16 bytes long.
 Data: <&#216;W/&&#247;           > D8 57 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B0755FDD60, 16 bytes long.
 Data: <P /&&#247;           > 50 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B0755FD310, 16 bytes long.
 Data: <0 /&&#247;           > 30 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B0755FDAE0, 16 bytes long.
 Data: <&#224; /&&#247;           > E0 02 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B0755FDA90, 16 bytes long.
 Data: <  /&&#247;           > 10 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B0755FDF40, 16 bytes long.
 Data: <p /&&#247;           > 70 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B0755FDA40, 16 bytes long.
 Data: < &#192;-&&#247;           > 18 C0 2D 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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