Task 38639353

Name shp2_A20_A09_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND0257_2
Workunit 31586579
Created 30 Apr 2026, 18:00:14 UTC
Sent 30 Apr 2026, 18:00:17 UTC
Report deadline 5 May 2026, 18:00:17 UTC
Received 1 May 2026, 4:22:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642071
Run time 10 hours 13 min 54 sec
CPU time 10 hours 13 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,880.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.30 MB
Peak swap size 7.01 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:02:12 (18944): wrapper (7.9.26016): starting
20:02:12 (18944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
20:02:14 (18944): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:02:14 (18944): 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\14\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\14\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
06:22:31 (18944): C:/Windows/system32/cmd.exe exited; CPU time 36834.796875
06:22:31 (18944): 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: 653732557 bytes.
Dumping objects ->
{3835325} normal block at 0x000002154B83D460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x0000021549A852C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000021549A85090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x0000021549A84E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000021549A85560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000002154B88AA70, 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) : {3835237} normal block at 0x0000021549A7DCC0, 8 bytes long.
 Data: <  &#242;I    > 00 00 F2 49 15 02 00 00 
{3833959} normal block at 0x0000021549A7DF40, 8 bytes long.
 Data: <&#176;&#217;&#166;I    > B0 D9 A6 49 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021549A718E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021549A72040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021549A866F0, 16 bytes long.
 Data: <Xm&#168;I            > 58 6D A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021549A86560, 16 bytes long.
 Data: <0m&#168;I            > 30 6D A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021549A80550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021549A85D90, 16 bytes long.
 Data: < m&#168;I            > 08 6D A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021549A86010, 16 bytes long.
 Data: <&#224;l&#168;I            > E0 6C A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021549A865B0, 16 bytes long.
 Data: <&#184;l&#168;I            > B8 6C A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021549A86970, 16 bytes long.
 Data: < l&#168;I            > 90 6C A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021549A85410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021549A86880, 16 bytes long.
 Data: < &#245;&#166;I            > 08 F5 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021549A80070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021549A867E0, 16 bytes long.
 Data: <&#224;&#244;&#166;I            > E0 F4 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021549A86510, 16 bytes long.
 Data: <&#184;&#244;&#166;I            > B8 F4 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021549A863D0, 16 bytes long.
 Data: < &#244;&#166;I            > 90 F4 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021549A85BB0, 16 bytes long.
 Data: <h&#244;&#166;I            > 68 F4 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021549A86420, 16 bytes long.
 Data: <@&#244;&#166;I            > 40 F4 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021549A85FC0, 16 bytes long.
 Data: < &#244;&#166;I            > 18 F4 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021549A7F7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021549A86380, 16 bytes long.
 Data: <&#240;&#243;&#166;I            > F0 F3 A6 49 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021549A6F3F0, 320 bytes long.
 Data: < c&#168;I    &#208;&#247;&#167;I    > 80 63 A8 49 15 02 00 00 D0 F7 A7 49 15 02 00 00 
{275} normal block at 0x0000021549A86830, 16 bytes long.
 Data: <pl&#168;I            > 70 6C A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021549A866A0, 16 bytes long.
 Data: <Hl&#168;I            > 48 6C A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021549A7FB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021549A85D40, 16 bytes long.
 Data: < l&#168;I            > 20 6C A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021549A7FFB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021549A86330, 16 bytes long.
 Data: <hk&#168;I            > 68 6B A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021549A85CF0, 16 bytes long.
 Data: <@k&#168;I            > 40 6B A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021549A85B60, 16 bytes long.
 Data: < k&#168;I            > 18 6B A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021549A86920, 16 bytes long.
 Data: <&#240;j&#168;I            > F0 6A A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021549A86790, 16 bytes long.
 Data: <&#200;j&#168;I            > C8 6A A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021549A86470, 16 bytes long.
 Data: <&#160;j&#168;I            > A0 6A A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021549A85E30, 16 bytes long.
 Data: < T&#168;I            > 80 54 A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021549A85480, 40 bytes long.
 Data: <0^&#168;I    p&#170; K    > 30 5E A8 49 15 02 00 00 70 AA 88 4B 15 02 00 00 
{261} normal block at 0x0000021549A862E0, 16 bytes long.
 Data: < j&#168;I            > 80 6A A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021549A86240, 16 bytes long.
 Data: <Xj&#168;I            > 58 6A A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021549A7FE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021549A86740, 16 bytes long.
 Data: <0j&#168;I            > 30 6A A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021549A86A30, 992 bytes long.
 Data: <@g&#168;I    0&#254;&#167;I    > 40 67 A8 49 15 02 00 00 30 FE A7 49 15 02 00 00 
{93} normal block at 0x0000021549A801F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021549A7D7C0, 16 bytes long.
 Data: <&#224; &#168;I            > E0 0E A8 49 15 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021549A80EE0, 40 bytes long.
 Data: <&#192;&#215;&#167;I    &#240; &#168;I    > C0 D7 A7 49 15 02 00 00 F0 01 A8 49 15 02 00 00 
{70} normal block at 0x0000021549A7D8B0, 16 bytes long.
 Data: < &#234;s&#207;&#246;           > 80 EA 73 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021549A7E210, 16 bytes long.
 Data: <@&#233;s&#207;&#246;           > 40 E9 73 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021549A7E2B0, 16 bytes long.
 Data: <&#248;Wp&#207;&#246;           > F8 57 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021549A7DE50, 16 bytes long.
 Data: <&#216;Wp&#207;&#246;           > D8 57 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021549A7D810, 16 bytes long.
 Data: <P p&#207;&#246;           > 50 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021549A7E080, 16 bytes long.
 Data: <0 p&#207;&#246;           > 30 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021549A7E0D0, 16 bytes long.
 Data: <&#224; p&#207;&#246;           > E0 02 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021549A7D9A0, 16 bytes long.
 Data: <  p&#207;&#246;           > 10 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021549A7DC20, 16 bytes long.
 Data: <p p&#207;&#246;           > 70 04 70 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021549A7D360, 16 bytes long.
 Data: < &#192;n&#207;&#246;           > 18 C0 6E CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra