Task 38612403

Name hif2a_A39_A05_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND3638_0
Workunit 31565018
Created 16 Apr 2026, 6:50:25 UTC
Sent 16 Apr 2026, 6:50:28 UTC
Report deadline 21 Apr 2026, 6:50:28 UTC
Received 16 Apr 2026, 10:35:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651551
Run time 3 hours 35 min 49 sec
CPU time 3 hours 31 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,126.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.57 MB
Peak swap size 3.40 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:59:48 (2852): wrapper (7.9.26016): starting
08:59:48 (2852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
08:59:49 (2852): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:49 (2852): 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\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 'C:\ProgramData\BOINC\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
12:35:00 (2852): C:/Windows/system32/cmd.exe exited; CPU time 12702.078125
12:35:00 (2852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 173474439 bytes.
Dumping objects ->
{3835221} normal block at 0x000001D63E09A040, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001D63E0751D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001D63E075080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001D63E0750F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001D63E074F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001D63FCF86A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835135} normal block at 0x000001D63E0DA930, 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) : {3835132} normal block at 0x000001D63E06E100, 8 bytes long.
 Data: <   >&#214;   > 00 00 03 3E D6 01 00 00 
{3834535} normal block at 0x000001D63E0DA1E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001D63E06DED0, 8 bytes long.
 Data: <p&#215; >&#214;   > 70 D7 05 3E D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D63E0612E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D63E062280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D63E0759E0, 16 bytes long.
 Data: <hl >&#214;           > 68 6C 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D63E0760C0, 16 bytes long.
 Data: <@l >&#214;           > 40 6C 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D63E0718A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D63E075850, 16 bytes long.
 Data: < l >&#214;           > 18 6C 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D63E075990, 16 bytes long.
 Data: <&#240;k >&#214;           > F0 6B 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D63E075760, 16 bytes long.
 Data: <&#200;k >&#214;           > C8 6B 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D63E075DF0, 16 bytes long.
 Data: <&#160;k >&#214;           > A0 6B 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D63E0752B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D63E075940, 16 bytes long.
 Data: <&#200;&#242; >&#214;           > C8 F2 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D63E071BA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D63E075620, 16 bytes long.
 Data: <&#160;&#242; >&#214;           > A0 F2 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D63E0755D0, 16 bytes long.
 Data: <x&#242; >&#214;           > 78 F2 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D63E075580, 16 bytes long.
 Data: <P&#242; >&#214;           > 50 F2 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D63E075DA0, 16 bytes long.
 Data: <(&#242; >&#214;           > 28 F2 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D63E076480, 16 bytes long.
 Data: < &#242; >&#214;           > 00 F2 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D63E0763E0, 16 bytes long.
 Data: <&#216;&#241; >&#214;           > D8 F1 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D63E071180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D63E0762F0, 16 bytes long.
 Data: <&#176;&#241; >&#214;           > B0 F1 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D63E05F1B0, 320 bytes long.
 Data: <&#240;b >&#214;      >&#214;   > F0 62 07 3E D6 01 00 00 80 11 07 3E D6 01 00 00 
{272} normal block at 0x000001D63E0764D0, 16 bytes long.
 Data: < k >&#214;           > 80 6B 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D63E076390, 16 bytes long.
 Data: <Xk >&#214;           > 58 6B 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D63E070E80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D63E075A80, 16 bytes long.
 Data: <0k >&#214;           > 30 6B 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D63E0715A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D63E075CB0, 16 bytes long.
 Data: <xj >&#214;           > 78 6A 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D63E076200, 16 bytes long.
 Data: <Pj >&#214;           > 50 6A 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D63E076340, 16 bytes long.
 Data: <(j >&#214;           > 28 6A 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D63E0762A0, 16 bytes long.
 Data: < j >&#214;           > 00 6A 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D63E0757B0, 16 bytes long.
 Data: <&#216;i >&#214;           > D8 69 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D63E076160, 16 bytes long.
 Data: <&#176;i >&#214;           > B0 69 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D63E076110, 16 bytes long.
 Data: <@R >&#214;           > 40 52 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D63E075240, 40 bytes long.
 Data: < a >&#214;   &#160;&#134;&#207;?&#214;   > 10 61 07 3E D6 01 00 00 A0 86 CF 3F D6 01 00 00 
{258} normal block at 0x000001D63E075B20, 16 bytes long.
 Data: < i >&#214;           > 90 69 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D63E075710, 16 bytes long.
 Data: <hi >&#214;           > 68 69 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D63E071120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D63E0756C0, 16 bytes long.
 Data: <@i >&#214;           > 40 69 07 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D63E076940, 992 bytes long.
 Data: <&#192;V >&#214;      >&#214;   > C0 56 07 3E D6 01 00 00 20 11 07 3E D6 01 00 00 
{90} normal block at 0x000001D63E0716C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D63E06DDE0, 16 bytes long.
 Data: <&#176;&#238; >&#214;           > B0 EE 05 3E D6 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D63E05EEB0, 40 bytes long.
 Data: <&#224;&#221; >&#214;   &#192;  >&#214;   > E0 DD 06 3E D6 01 00 00 C0 16 07 3E D6 01 00 00 
{67} normal block at 0x000001D63E06DC50, 16 bytes long.
 Data: < &#234;&#137; &#247;           > 80 EA 89 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D63E06DB10, 16 bytes long.
 Data: <@&#233;&#137; &#247;           > 40 E9 89 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D63E06DD90, 16 bytes long.
 Data: <&#248;W&#134; &#247;           > F8 57 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D63E06DE80, 16 bytes long.
 Data: <&#216;W&#134; &#247;           > D8 57 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D63E06D890, 16 bytes long.
 Data: <P &#134; &#247;           > 50 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D63E06E240, 16 bytes long.
 Data: <0 &#134; &#247;           > 30 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D63E06D4D0, 16 bytes long.
 Data: <&#224; &#134; &#247;           > E0 02 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D63E06DB60, 16 bytes long.
 Data: <  &#134; &#247;           > 10 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D63E06DCA0, 16 bytes long.
 Data: <p &#134; &#247;           > 70 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D63E06E0B0, 16 bytes long.
 Data: < &#192;&#132; &#247;           > 18 C0 84 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra