Task 38614978

Name p38_A04_A08_r0_1-QUICO_ATM_OpenFF_p38-3-6-RND1691_1
Workunit 31567294
Created 17 Apr 2026, 15:04:41 UTC
Sent 17 Apr 2026, 15:04:57 UTC
Report deadline 22 Apr 2026, 15:04:57 UTC
Received 17 Apr 2026, 18:23:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609709
Run time 3 hours 18 min 36 sec
CPU time 3 hours 22 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,754.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.64 MB
Peak swap size 13.01 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:10:46 (33312): wrapper (7.9.26016): starting
17:10:46 (33312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
17:10:47 (33312): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:10:47 (33312): 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\Data\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 'D:\BOINC\Data\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
20:21:49 (33312): C:/Windows/system32/cmd.exe exited; CPU time 12179.421875
20:21:49 (33312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 207457911 bytes.
Dumping objects ->
{3835253} normal block at 0x0000015077DB8F60, 48 bytes long.
 Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835242} normal block at 0x0000015077DB1C60, 32 bytes long.
 Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835231} normal block at 0x0000015077DB1540, 32 bytes long.
 Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74 
{3835220} normal block at 0x0000015077DB19C0, 32 bytes long.
 Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835209} normal block at 0x0000015077DB1D20, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835178} normal block at 0x0000015077DB86A0, 48 bytes long.
 Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835167} normal block at 0x0000015076082B90, 140 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) : {3835164} normal block at 0x000001507602BAE0, 8 bytes long.
 Data: <  LvP   > 00 00 4C 76 50 01 00 00 
{3834565} normal block at 0x0000015076081A80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001507602B860, 8 bytes long.
 Data: < &#225; vP   > 80 E1 01 76 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000015076021800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000150760223A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x0000015076037040, 16 bytes long.
 Data: <&#248;{ vP           > F8 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000015076036D20, 16 bytes long.
 Data: <&#208;{ vP           > D0 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000015076030F90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x00000150760369B0, 16 bytes long.
 Data: <&#168;{ vP           > A8 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000015076036CD0, 16 bytes long.
 Data: < { vP           > 80 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000015076036910, 16 bytes long.
 Data: <X{ vP           > 58 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015076036FF0, 16 bytes long.
 Data: <0{ vP           > 30 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015076032890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x0000015076036E10, 16 bytes long.
 Data: <&#168;  vP           > A8 08 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015076030690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x0000015076036E60, 16 bytes long.
 Data: <   vP           > 80 08 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015076037860, 16 bytes long.
 Data: <X  vP           > 58 08 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000150760377C0, 16 bytes long.
 Data: <0  vP           > 30 08 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015076036C80, 16 bytes long.
 Data: <   vP           > 08 08 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015076037770, 16 bytes long.
 Data: <&#224;  vP           > E0 07 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015076037630, 16 bytes long.
 Data: <&#184;  vP           > B8 07 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015076030C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x0000015076037310, 16 bytes long.
 Data: <   vP           > 90 07 02 76 50 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015076020790, 320 bytes long.
 Data: < s vP   0  vP   > 10 73 03 76 50 01 00 00 30 0C 03 76 50 01 00 00 
{286} normal block at 0x0000015076037590, 16 bytes long.
 Data: < { vP           > 10 7B 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015076036EB0, 16 bytes long.
 Data: <&#232;z vP           > E8 7A 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015076030510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x0000015076037680, 16 bytes long.
 Data: <&#192;z vP           > C0 7A 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015076030930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x0000015076036960, 16 bytes long.
 Data: < z vP           > 08 7A 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000150760371D0, 16 bytes long.
 Data: <&#224;y vP           > E0 79 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000150760372C0, 16 bytes long.
 Data: <&#184;y vP           > B8 79 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015076037540, 16 bytes long.
 Data: < y vP           > 90 79 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015076036FA0, 16 bytes long.
 Data: <hy vP           > 68 79 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015076036B90, 16 bytes long.
 Data: <@y vP           > 40 79 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015076037130, 16 bytes long.
 Data: <P* vP           > 50 2A 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015076032A50, 40 bytes long.
 Data: <0q vP   &#160;&#134;&#219;wP   > 30 71 03 76 50 01 00 00 A0 86 DB 77 50 01 00 00 
{272} normal block at 0x0000015076036C30, 16 bytes long.
 Data: < y vP           > 20 79 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015076037810, 16 bytes long.
 Data: <&#248;x vP           > F8 78 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000150760310B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x0000015076036AA0, 16 bytes long.
 Data: <&#208;x vP           > D0 78 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000150760378D0, 992 bytes long.
 Data: <&#160;j vP   &#176;  vP   > A0 6A 03 76 50 01 00 00 B0 10 03 76 50 01 00 00 
{104} normal block at 0x0000015076030E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001507602B7C0, 16 bytes long.
 Data: <&#176;' vP           > B0 27 03 76 50 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x00000150760327B0, 40 bytes long.
 Data: <&#192;&#183; vP      vP   > C0 B7 02 76 50 01 00 00 10 0E 03 76 50 01 00 00 
{81} normal block at 0x000001507602B400, 16 bytes long.
 Data: < &#234;&#251;&#132;&#246;           > 80 EA FB 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001507602BF40, 16 bytes long.
 Data: <@&#233;&#251;&#132;&#246;           > 40 E9 FB 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001507602B4A0, 16 bytes long.
 Data: <&#248;W&#248;&#132;&#246;           > F8 57 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001507602BB30, 16 bytes long.
 Data: <&#216;W&#248;&#132;&#246;           > D8 57 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001507602BEF0, 16 bytes long.
 Data: <P &#248;&#132;&#246;           > 50 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001507602B3B0, 16 bytes long.
 Data: <0 &#248;&#132;&#246;           > 30 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001507602C170, 16 bytes long.
 Data: <&#224; &#248;&#132;&#246;           > E0 02 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001507602BEA0, 16 bytes long.
 Data: <  &#248;&#132;&#246;           > 10 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001507602BA90, 16 bytes long.
 Data: <p &#248;&#132;&#246;           > 70 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001507602B360, 16 bytes long.
 Data: < &#192;&#246;&#132;&#246;           > 18 C0 F6 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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