Task 38617107

Name hif2a_2_A27_A05_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND2421_0
Workunit 31568835
Created 18 Apr 2026, 1:39:55 UTC
Sent 18 Apr 2026, 1:40:01 UTC
Report deadline 23 Apr 2026, 1:40:01 UTC
Received 20 Apr 2026, 11:18:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 7 hours 39 min 5 sec
CPU time 7 hours 10 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 391.98 MB
Peak swap size 3.36 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:32:37 (6952): wrapper (7.9.26016): starting
13:32:37 (6952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
13:32:42 (6952): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:32:42 (6952): 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
21:07:08 (6952): C:/Windows/system32/cmd.exe exited; CPU time 25835.171875
21:07:08 (6952): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 308225511 bytes.
Dumping objects ->
{3835132} normal block at 0x000001FDC9D11830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001FDC9D111A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001FDC9D11670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001FDC9D112F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001FDC9D10B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001FDC9F03A10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001FDC83ECE60, 145 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) : {3835043} normal block at 0x000001FDC8397670, 8 bytes long.
 Data: <  4&#200;&#253;   > 00 00 34 C8 FD 01 00 00 
{3834495} normal block at 0x000001FDC83ECA50, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001FDC83969F0, 8 bytes long.
 Data: <&#176;#&#246;&#201;&#253;   > B0 23 F6 C9 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FDC83A18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FDC83860D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001FDC83A2AE0, 16 bytes long.
 Data: <&#248;>:&#200;&#253;           > F8 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FDC83A3760, 16 bytes long.
 Data: <&#208;>:&#200;&#253;           > D0 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FDC839C5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001FDC83A3710, 16 bytes long.
 Data: <&#168;>:&#200;&#253;           > A8 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FDC83A36C0, 16 bytes long.
 Data: < >:&#200;&#253;           > 80 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FDC83A2E00, 16 bytes long.
 Data: <X>:&#200;&#253;           > 58 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FDC83A3670, 16 bytes long.
 Data: <0>:&#200;&#253;           > 30 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FDC839D890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001FDC83A35D0, 16 bytes long.
 Data: <h`8&#200;&#253;           > 68 60 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FDC839C4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001FDC83A3580, 16 bytes long.
 Data: <@`8&#200;&#253;           > 40 60 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FDC83A3120, 16 bytes long.
 Data: < `8&#200;&#253;           > 18 60 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FDC83A2CC0, 16 bytes long.
 Data: <&#240;_8&#200;&#253;           > F0 5F 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FDC83A2810, 16 bytes long.
 Data: <&#200;_8&#200;&#253;           > C8 5F 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FDC83A2EA0, 16 bytes long.
 Data: <&#160;_8&#200;&#253;           > A0 5F 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FDC83A2A90, 16 bytes long.
 Data: <x_8&#200;&#253;           > 78 5F 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FDC839C000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001FDC83A3300, 16 bytes long.
 Data: <P_8&#200;&#253;           > 50 5F 38 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FDC8385F50, 320 bytes long.
 Data: < 3:&#200;&#253;    &#192;9&#200;&#253;   > 00 33 3A C8 FD 01 00 00 00 C0 39 C8 FD 01 00 00 
{273} normal block at 0x000001FDC83A29A0, 16 bytes long.
 Data: < >:&#200;&#253;           > 10 3E 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FDC83A3530, 16 bytes long.
 Data: <&#232;=:&#200;&#253;           > E8 3D 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FDC839C480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001FDC83A32B0, 16 bytes long.
 Data: <&#192;=:&#200;&#253;           > C0 3D 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FDC839BB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001FDC83A3490, 16 bytes long.
 Data: < =:&#200;&#253;           > 08 3D 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FDC83A3210, 16 bytes long.
 Data: <&#224;<:&#200;&#253;           > E0 3C 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FDC83A29F0, 16 bytes long.
 Data: <&#184;<:&#200;&#253;           > B8 3C 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FDC83A3260, 16 bytes long.
 Data: < <:&#200;&#253;           > 90 3C 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FDC83A3080, 16 bytes long.
 Data: <h<:&#200;&#253;           > 68 3C 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FDC83A3170, 16 bytes long.
 Data: <@<:&#200;&#253;           > 40 3C 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FDC83A2950, 16 bytes long.
 Data: <&#208;&#214;9&#200;&#253;           > D0 D6 39 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FDC839D6D0, 40 bytes long.
 Data: <P):&#200;&#253;    :&#240;&#201;&#253;   > 50 29 3A C8 FD 01 00 00 10 3A F0 C9 FD 01 00 00 
{259} normal block at 0x000001FDC83A2DB0, 16 bytes long.
 Data: < <:&#200;&#253;           > 20 3C 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FDC83A2D60, 16 bytes long.
 Data: <&#248;;:&#200;&#253;           > F8 3B 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FDC839C420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001FDC83A3030, 16 bytes long.
 Data: <&#208;;:&#200;&#253;           > D0 3B 3A C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FDC83A3BD0, 992 bytes long.
 Data: <00:&#200;&#253;    &#196;9&#200;&#253;   > 30 30 3A C8 FD 01 00 00 20 C4 39 C8 FD 01 00 00 
{91} normal block at 0x000001FDC839B940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001FDC83974E0, 16 bytes long.
 Data: < &#217;9&#200;&#253;           > 00 D9 39 C8 FD 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FDC839D900, 40 bytes long.
 Data: <&#224;t9&#200;&#253;   @&#185;9&#200;&#253;   > E0 74 39 C8 FD 01 00 00 40 B9 39 C8 FD 01 00 00 
{68} normal block at 0x000001FDC8396EA0, 16 bytes long.
 Data: < &#234;	i&#247;           > 80 EA 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FDC8396A90, 16 bytes long.
 Data: <@&#233;	i&#247;           > 40 E9 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FDC8397080, 16 bytes long.
 Data: <&#248;W i&#247;           > F8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FDC8396D10, 16 bytes long.
 Data: <&#216;W i&#247;           > D8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FDC8397580, 16 bytes long.
 Data: <P  i&#247;           > 50 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FDC8396BD0, 16 bytes long.
 Data: <0  i&#247;           > 30 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FDC8397490, 16 bytes long.
 Data: <&#224;  i&#247;           > E0 02 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FDC83973A0, 16 bytes long.
 Data: <   i&#247;           > 10 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FDC8396E00, 16 bytes long.
 Data: <p  i&#247;           > 70 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FDC8396FE0, 16 bytes long.
 Data: < &#192; i&#247;           > 18 C0 04 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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