Task 38612150

Name hif2a_A26_A16_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3537_2
Workunit 31563643
Created 16 Apr 2026, 3:37:12 UTC
Sent 16 Apr 2026, 3:37:14 UTC
Report deadline 21 Apr 2026, 3:37:14 UTC
Received 16 Apr 2026, 5:33:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 53 min 42 sec
CPU time 1 hours 38 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.72 MB
Peak swap size 12.98 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:40:11 (6912): wrapper (7.9.26016): starting
05:40:11 (6912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
05:40:12 (6912): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:40:12 (6912): 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
07:33:08 (6912): C:/Windows/system32/cmd.exe exited; CPU time 5918.828125
07:33:08 (6912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 98944411 bytes.
Dumping objects ->
{3835629} normal block at 0x000001A2723662A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001A2723667E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001A272366150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001A272366770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001A272366540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001A273FC80F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001A273FDE8D0, 102 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) : {3835540} normal block at 0x000001A27235CFB0, 8 bytes long.
 Data: <   r&#162;   > 00 00 80 72 A2 01 00 00 
{3834716} normal block at 0x000001A273FDDE80, 102 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 0x000001A27235CEC0, 8 bytes long.
 Data: <&#208;&#216;4r&#162;   > D0 D8 34 72 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A2723509A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A272351BE0, 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 0x000001A272364A10, 16 bytes long.
 Data: < `6r&#162;           > 08 60 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A272365730, 16 bytes long.
 Data: <&#224;_6r&#162;           > E0 5F 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A272360F40, 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 0x000001A272365230, 16 bytes long.
 Data: <&#184;_6r&#162;           > B8 5F 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A272365410, 16 bytes long.
 Data: < _6r&#162;           > 90 5F 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A272365820, 16 bytes long.
 Data: <h_6r&#162;           > 68 5F 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2723655A0, 16 bytes long.
 Data: <@_6r&#162;           > 40 5F 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A272366620, 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 0x000001A272364AB0, 16 bytes long.
 Data: <&#168;&#251;4r&#162;           > A8 FB 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A272360A60, 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 0x000001A272365050, 16 bytes long.
 Data: < &#251;4r&#162;           > 80 FB 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A272365000, 16 bytes long.
 Data: <X&#251;4r&#162;           > 58 FB 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A272364F60, 16 bytes long.
 Data: <0&#251;4r&#162;           > 30 FB 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A272364FB0, 16 bytes long.
 Data: < &#251;4r&#162;           > 08 FB 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2723649C0, 16 bytes long.
 Data: <&#224;&#250;4r&#162;           > E0 FA 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A272364E70, 16 bytes long.
 Data: <&#184;&#250;4r&#162;           > B8 FA 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A272360880, 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 0x000001A272365280, 16 bytes long.
 Data: < &#250;4r&#162;           > 90 FA 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A27234FA90, 320 bytes long.
 Data: < R6r&#162;     6r&#162;   > 80 52 36 72 A2 01 00 00 80 08 36 72 A2 01 00 00 
{273} normal block at 0x000001A2723656E0, 16 bytes long.
 Data: < _6r&#162;           > 20 5F 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2723653C0, 16 bytes long.
 Data: <&#248;^6r&#162;           > F8 5E 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A272361060, 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 0x000001A272364A60, 16 bytes long.
 Data: <&#208;^6r&#162;           > D0 5E 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A272360C40, 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 0x000001A272364EC0, 16 bytes long.
 Data: < ^6r&#162;           > 18 5E 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A272365370, 16 bytes long.
 Data: <&#240;]6r&#162;           > F0 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2723652D0, 16 bytes long.
 Data: <&#200;]6r&#162;           > C8 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A272365500, 16 bytes long.
 Data: <&#160;]6r&#162;           > A0 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A272365690, 16 bytes long.
 Data: <x]6r&#162;           > 78 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A272364970, 16 bytes long.
 Data: <P]6r&#162;           > 50 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A272365550, 16 bytes long.
 Data: <0&#212;4r&#162;           > 30 D4 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A27234D430, 40 bytes long.
 Data: <PU6r&#162;   &#240; &#252;s&#162;   > 50 55 36 72 A2 01 00 00 F0 80 FC 73 A2 01 00 00 
{259} normal block at 0x000001A2723657D0, 16 bytes long.
 Data: <0]6r&#162;           > 30 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A2723654B0, 16 bytes long.
 Data: < ]6r&#162;           > 08 5D 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A272361180, 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 0x000001A272365640, 16 bytes long.
 Data: <&#224;\6r&#162;           > E0 5C 36 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A272365CE0, 992 bytes long.
 Data: <@V6r&#162;     6r&#162;   > 40 56 36 72 A2 01 00 00 80 11 36 72 A2 01 00 00 
{91} normal block at 0x000001A2723610C0, 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 0x000001A27235CF10, 16 bytes long.
 Data: < &#222;4r&#162;           > 00 DE 34 72 A2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A27234DE00, 40 bytes long.
 Data: < &#207;5r&#162;   &#192; 6r&#162;   > 10 CF 35 72 A2 01 00 00 C0 10 36 72 A2 01 00 00 
{68} normal block at 0x000001A27235D730, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A27235DAA0, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A27235DE10, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A27235DDC0, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A27235D5A0, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A27235DAF0, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A27235D230, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A27235D690, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A27235DA00, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A27235DD70, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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