Task 38619234

Name hif2a_2_A30_A21_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND0934_0
Workunit 31570619
Created 18 Apr 2026, 19:58:23 UTC
Sent 18 Apr 2026, 19:58:27 UTC
Report deadline 23 Apr 2026, 19:58:27 UTC
Received 19 Apr 2026, 1:28:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 2 hours 44 min 17 sec
CPU time 2 hours 37 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.67 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:44:03 (4892): wrapper (7.9.26016): starting
17:44:03 (4892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
17:44:04 (4892): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:44:04 (4892): 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\24\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\24\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
20:27:44 (4892): C:/Windows/system32/cmd.exe exited; CPU time 9478.562500
20:27:44 (4892): 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: 149890885 bytes.
Dumping objects ->
{3835506} normal block at 0x0000025ABE3B6750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x0000025ABE3B6210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000025ABE3B66E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x0000025ABE3B62F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x0000025ABE3B6440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x0000025AC01AA6B0, 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) : {3835418} normal block at 0x0000025ABE3ADDD0, 8 bytes long.
 Data: <   &#190;Z   > 00 00 99 BE 5A 02 00 00 
{3833951} normal block at 0x0000025ABE3AD1F0, 8 bytes long.
 Data: <@&#213;9&#190;Z   > 40 D5 39 BE 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000025ABE3A0E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025ABE3A1750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000025ABE3B4FA0, 16 bytes long.
 Data: < _;&#190;Z           > 08 5F 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025ABE3B49B0, 16 bytes long.
 Data: <&#224;^;&#190;Z           > E0 5E 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025ABE3B1320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000025ABE3B4960, 16 bytes long.
 Data: <&#184;^;&#190;Z           > B8 5E 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025ABE3B4E60, 16 bytes long.
 Data: < ^;&#190;Z           > 90 5E 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025ABE3B4F50, 16 bytes long.
 Data: <h^;&#190;Z           > 68 5E 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025ABE3B5090, 16 bytes long.
 Data: <@^;&#190;Z           > 40 5E 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025ABE3B60C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000025ABE3B4E10, 16 bytes long.
 Data: < &#240;9&#190;Z           > 98 F0 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025ABE3B1200, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000025ABE3B4FF0, 16 bytes long.
 Data: <p&#240;9&#190;Z           > 70 F0 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025ABE3B4820, 16 bytes long.
 Data: <H&#240;9&#190;Z           > 48 F0 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025ABE3B4B40, 16 bytes long.
 Data: < &#240;9&#190;Z           > 20 F0 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025ABE3B4870, 16 bytes long.
 Data: <&#248;&#239;9&#190;Z           > F8 EF 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025ABE3B5400, 16 bytes long.
 Data: <&#208;&#239;9&#190;Z           > D0 EF 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025ABE3B5180, 16 bytes long.
 Data: <&#168;&#239;9&#190;Z           > A8 EF 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025ABE3B09C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000025ABE3B5770, 16 bytes long.
 Data: < &#239;9&#190;Z           > 80 EF 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025ABE39EF80, 320 bytes long.
 Data: <pW;&#190;Z   &#192;	;&#190;Z   > 70 57 3B BE 5A 02 00 00 C0 09 3B BE 5A 02 00 00 
{271} normal block at 0x0000025ABE3B5720, 16 bytes long.
 Data: < ^;&#190;Z           > 20 5E 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025ABE3B5680, 16 bytes long.
 Data: <&#248;];&#190;Z           > F8 5D 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025ABE3B0C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000025ABE3B4DC0, 16 bytes long.
 Data: <&#208;];&#190;Z           > D0 5D 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025ABE3B0E40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000025ABE3B51D0, 16 bytes long.
 Data: < ];&#190;Z           > 18 5D 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025ABE3B5630, 16 bytes long.
 Data: <&#240;\;&#190;Z           > F0 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025ABE3B5360, 16 bytes long.
 Data: <&#200;\;&#190;Z           > C8 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025ABE3B52C0, 16 bytes long.
 Data: <&#160;\;&#190;Z           > A0 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025ABE3B50E0, 16 bytes long.
 Data: <x\;&#190;Z           > 78 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025ABE3B54A0, 16 bytes long.
 Data: <P\;&#190;Z           > 50 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025ABE3B5590, 16 bytes long.
 Data: < &#236;9&#190;Z           > 80 EC 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025ABE39EC80, 40 bytes long.
 Data: < U;&#190;Z   &#176;&#166; &#192;Z   > 90 55 3B BE 5A 02 00 00 B0 A6 1A C0 5A 02 00 00 
{257} normal block at 0x0000025ABE3B4B90, 16 bytes long.
 Data: <0\;&#190;Z           > 30 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025ABE3B5270, 16 bytes long.
 Data: < \;&#190;Z           > 08 5C 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025ABE3B0EA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000025ABE3B4AA0, 16 bytes long.
 Data: <&#224;[;&#190;Z           > E0 5B 3B BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025ABE3B5BE0, 992 bytes long.
 Data: <&#160;J;&#190;Z   &#160; ;&#190;Z   > A0 4A 3B BE 5A 02 00 00 A0 0E 3B BE 5A 02 00 00 
{89} normal block at 0x0000025ABE3B0BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000025ABE3AD6F0, 16 bytes long.
 Data: <@&#196;9&#190;Z           > 40 C4 39 BE 5A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000025ABE39C440, 40 bytes long.
 Data: <&#240;&#214;:&#190;Z   &#160; ;&#190;Z   > F0 D6 3A BE 5A 02 00 00 A0 0B 3B BE 5A 02 00 00 
{66} normal block at 0x0000025ABE3ACFC0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025ABE3AD5B0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025ABE3ADC90, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025ABE3ADC40, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025ABE3ADBA0, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025ABE3AD650, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025ABE3AD970, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025ABE3AD060, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025ABE3AD560, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025ABE3AD830, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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