Task 38611034

Name p38_A27_A20_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND6740_0
Workunit 31563831
Created 15 Apr 2026, 15:15:17 UTC
Sent 15 Apr 2026, 15:15:28 UTC
Report deadline 20 Apr 2026, 15:15:28 UTC
Received 16 Apr 2026, 8:16:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 4 hours 16 min 28 sec
CPU time 4 hours 15 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.98 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:50:53 (26772): wrapper (7.9.26016): starting
05:50:53 (26772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A20_0.pdb
QB_A27_A20_0.xml
QB_A27_A20.inpcrd
QB_A27_A20_input.yaml
QB_A27_A20.pdb
QB_A27_A20.prmtop
QB_A27_A20_sys.xml
run.bat
run.sh
05:50:54 (26772): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:50:54 (26772): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
10:06:43 (26772): C:/Windows/system32/cmd.exe exited; CPU time 15318.000000
10:06:43 (26772): 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: 486464457 bytes.
Dumping objects ->
{3835538} normal block at 0x0000028AD1BD4830, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000028AD38E0A40, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000028AD38E0B00, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x0000028AD38E09E0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000028AD38E0980, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000028AD1BD4600, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000028AD1C2B6A0, 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) : {3835449} normal block at 0x0000028AD1BCD590, 8 bytes long.
 Data: <   &#210;&#138;   > 00 00 14 D2 8A 02 00 00 
{3834673} normal block at 0x0000028AD1C2B500, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000028AD1BCD3B0, 8 bytes long.
 Data: <&#176;T &#211;&#138;   > B0 54 8F D3 8A 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000028AD1BC0960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028AD1BC1A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000028AD1BD5E70, 16 bytes long.
 Data: < d&#189;&#209;&#138;           > 88 64 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028AD1BD5240, 16 bytes long.
 Data: <`d&#189;&#209;&#138;           > 60 64 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028AD1BD0710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000028AD1BD6050, 16 bytes long.
 Data: <8d&#189;&#209;&#138;           > 38 64 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028AD1BD54C0, 16 bytes long.
 Data: < d&#189;&#209;&#138;           > 10 64 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028AD1BD51A0, 16 bytes long.
 Data: <&#232;c&#189;&#209;&#138;           > E8 63 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028AD1BD5970, 16 bytes long.
 Data: <&#192;c&#189;&#209;&#138;           > C0 63 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028AD1BD4980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000028AD1BD6000, 16 bytes long.
 Data: <&#168;&#236;&#187;&#209;&#138;           > A8 EC BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028AD1BD1130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000028AD1BD5290, 16 bytes long.
 Data: < &#236;&#187;&#209;&#138;           > 80 EC BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028AD1BD5E20, 16 bytes long.
 Data: <X&#236;&#187;&#209;&#138;           > 58 EC BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028AD1BD56F0, 16 bytes long.
 Data: <0&#236;&#187;&#209;&#138;           > 30 EC BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028AD1BD5470, 16 bytes long.
 Data: < &#236;&#187;&#209;&#138;           > 08 EC BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028AD1BD5740, 16 bytes long.
 Data: <&#224;&#235;&#187;&#209;&#138;           > E0 EB BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028AD1BD5600, 16 bytes long.
 Data: <&#184;&#235;&#187;&#209;&#138;           > B8 EB BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028AD1BD0FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000028AD1BD5A10, 16 bytes long.
 Data: < &#235;&#187;&#209;&#138;           > 90 EB BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028AD1BBEB90, 320 bytes long.
 Data: < Z&#189;&#209;&#138;   &#176; &#189;&#209;&#138;   > 10 5A BD D1 8A 02 00 00 B0 0F BD D1 8A 02 00 00 
{268} normal block at 0x0000028AD1BD5420, 16 bytes long.
 Data: <&#160;c&#189;&#209;&#138;           > A0 63 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028AD1BD5920, 16 bytes long.
 Data: <xc&#189;&#209;&#138;           > 78 63 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028AD1BD0590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000028AD1BD5F10, 16 bytes long.
 Data: <Pc&#189;&#209;&#138;           > 50 63 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028AD1BD1070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000028AD1BD56A0, 16 bytes long.
 Data: < b&#189;&#209;&#138;           > 98 62 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028AD1BD5DD0, 16 bytes long.
 Data: <pb&#189;&#209;&#138;           > 70 62 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028AD1BD5880, 16 bytes long.
 Data: <Hb&#189;&#209;&#138;           > 48 62 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028AD1BD5AB0, 16 bytes long.
 Data: < b&#189;&#209;&#138;           > 20 62 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028AD1BD51F0, 16 bytes long.
 Data: <&#248;a&#189;&#209;&#138;           > F8 61 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028AD1BD5FB0, 16 bytes long.
 Data: <&#208;a&#189;&#209;&#138;           > D0 61 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028AD1BD5D80, 16 bytes long.
 Data: < I&#189;&#209;&#138;           > 10 49 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028AD1BD4910, 40 bytes long.
 Data: < ]&#189;&#209;&#138;    F&#189;&#209;&#138;   > 80 5D BD D1 8A 02 00 00 00 46 BD D1 8A 02 00 00 
{254} normal block at 0x0000028AD1BD58D0, 16 bytes long.
 Data: <&#176;a&#189;&#209;&#138;           > B0 61 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028AD1BD5CE0, 16 bytes long.
 Data: < a&#189;&#209;&#138;           > 88 61 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028AD1BD10D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000028AD1BD59C0, 16 bytes long.
 Data: <`a&#189;&#209;&#138;           > 60 61 BD D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000028AD1BD6160, 992 bytes long.
 Data: <&#192;Y&#189;&#209;&#138;   &#208; &#189;&#209;&#138;   > C0 59 BD D1 8A 02 00 00 D0 10 BD D1 8A 02 00 00 
{86} normal block at 0x0000028AD1BD0770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000028AD1BCD4A0, 16 bytes long.
 Data: <`&#191;&#187;&#209;&#138;           > 60 BF BB D1 8A 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000028AD1BBBF60, 40 bytes long.
 Data: <&#160;&#212;&#188;&#209;&#138;   p &#189;&#209;&#138;   > A0 D4 BC D1 8A 02 00 00 70 07 BD D1 8A 02 00 00 
{63} normal block at 0x0000028AD1BCDD60, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028AD1BCD220, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028AD1BCDD10, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028AD1BCDBD0, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028AD1BCD6D0, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028AD1BCDA90, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028AD1BCD860, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028AD1BCD680, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028AD1BCD630, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000028AD1BCCF50, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra