Task 38606804

Name hif2a_A30_A21_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND1702_0
Workunit 31560560
Created 14 Apr 2026, 8:16:29 UTC
Sent 14 Apr 2026, 8:17:15 UTC
Report deadline 19 Apr 2026, 8:17:15 UTC
Received 14 Apr 2026, 16:28:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 3 min 36 sec
CPU time 3 hours 52 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.17 MB
Peak swap size 18.66 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:25:52 (2748): wrapper (7.9.26016): starting
14:25:52 (2748): 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
14:25:53 (2748): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:25:53 (2748): 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\1\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\1\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
18:28:33 (2748): C:/Windows/system32/cmd.exe exited; CPU time 13948.953125
18:28:33 (2748): 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: 169892301 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000592DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000592D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000592CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000592F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000593230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000000000263B4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000000002602620, 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) : {3835137} normal block at 0x000000000058C900, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x0000000002601E00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000058C310, 8 bytes long.
 Data: <0R`     > 30 52 60 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000584F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000586540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000000005921A0, 16 bytes long.
 Data: <&#200;*Y             > C8 2A 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000592100, 16 bytes long.
 Data: <&#160;*Y             > A0 2A 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000000000058D630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000591C00, 16 bytes long.
 Data: <x*Y             > 78 2A 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000591D40, 16 bytes long.
 Data: <P*Y             > 50 2A 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000591F70, 16 bytes long.
 Data: <(*Y             > 28 2A 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000591B60, 16 bytes long.
 Data: < *Y             > 00 2A 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005932A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000000005919D0, 16 bytes long.
 Data: < &#242;W             > 98 F2 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000000000058DA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000591AC0, 16 bytes long.
 Data: <p&#242;W             > 70 F2 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000591980, 16 bytes long.
 Data: <H&#242;W             > 48 F2 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005920B0, 16 bytes long.
 Data: < &#242;W             > 20 F2 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000591610, 16 bytes long.
 Data: <&#248;&#241;W             > F8 F1 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000005915C0, 16 bytes long.
 Data: <&#208;&#241;W             > D0 F1 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000592330, 16 bytes long.
 Data: <&#168;&#241;W             > A8 F1 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000000000058DE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000000000591570, 16 bytes long.
 Data: < &#241;W             > 80 F1 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000057F180, 320 bytes long.
 Data: <p Y      &#222;X     > 70 15 59 00 00 00 00 00 10 DE 58 00 00 00 00 00 
{267} normal block at 0x0000000000591A70, 16 bytes long.
 Data: <&#224;)Y             > E0 29 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000591B10, 16 bytes long.
 Data: <&#184;)Y             > B8 29 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000000000058D030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000000000591CF0, 16 bytes long.
 Data: < )Y             > 90 29 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000000000058DBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000591520, 16 bytes long.
 Data: <&#216;(Y             > D8 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005922E0, 16 bytes long.
 Data: <&#176;(Y             > B0 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000592290, 16 bytes long.
 Data: < (Y             > 88 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000591C50, 16 bytes long.
 Data: <`(Y             > 60 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000592010, 16 bytes long.
 Data: <8(Y             > 38 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000591CA0, 16 bytes long.
 Data: < (Y             > 10 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000591480, 16 bytes long.
 Data: <&#192;&#223;W             > C0 DF 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000057DFC0, 40 bytes long.
 Data: <  Y     &#240;&#180;c     > 80 14 59 00 00 00 00 00 F0 B4 63 02 00 00 00 00 
{253} normal block at 0x00000000005917A0, 16 bytes long.
 Data: <&#240;'Y             > F0 27 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000591930, 16 bytes long.
 Data: <&#200;'Y             > C8 27 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000000000058DDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000000005918E0, 16 bytes long.
 Data: <&#160;'Y             > A0 27 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005927A0, 992 bytes long.
 Data: <&#224; Y     &#176;&#221;X     > E0 18 59 00 00 00 00 00 B0 DD 58 00 00 00 00 00 
{85} normal block at 0x000000000058D7B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000058C400, 16 bytes long.
 Data: <&#176;&#236;W             > B0 EC 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000057ECB0, 40 bytes long.
 Data: < &#196;X     &#176;&#215;X     > 00 C4 58 00 00 00 00 00 B0 D7 58 00 00 00 00 00 
{62} normal block at 0x000000000058C720, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000058C360, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000058C0E0, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000058CB80, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000058C040, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000058C450, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000058C8B0, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000058C4F0, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000058CC70, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000058C220, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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