Task 38610515

Name hif2a_A33_A12_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND5410_1
Workunit 31563398
Created 15 Apr 2026, 10:39:51 UTC
Sent 15 Apr 2026, 10:40:07 UTC
Report deadline 20 Apr 2026, 10:40:07 UTC
Received 16 Apr 2026, 6:05:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 3 hours 2 min 37 sec
CPU time 3 hours 2 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.50 MB
Peak swap size 14.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
06:13:00 (23628): wrapper (7.9.26016): starting
06:13:00 (23628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
06:13:02 (23628): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:13:02 (23628): 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\51\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\51\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
09:04:29 (23628): C:/Windows/system32/cmd.exe exited; CPU time 10957.890625
09:04:29 (23628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 121372803 bytes.
Dumping objects ->
{3835297} normal block at 0x00000263DC361D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000263DC361AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000263DC3610C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000263DC3612F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000263DC361A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000263DC675FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000263DC6D1800, 180 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) : {3835208} normal block at 0x00000263DA7913B0, 8 bytes long.
 Data: <  n&#218;c   > 00 00 6E DA 63 02 00 00 
{3834567} normal block at 0x00000263DC6D1DA0, 180 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 0x00000263DA791310, 8 bytes long.
 Data: <&#240;)y&#218;c   > F0 29 79 DA 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000263DA791ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000263DA77AC40, 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 0x00000263DA787250, 16 bytes long.
 Data: <82y&#218;c           > 38 32 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000263DA787200, 16 bytes long.
 Data: < 2y&#218;c           > 10 32 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000263DA78DDB0, 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 0x00000263DA7877F0, 16 bytes long.
 Data: <&#232;1y&#218;c           > E8 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000263DA7869E0, 16 bytes long.
 Data: <&#192;1y&#218;c           > C0 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000263DA787110, 16 bytes long.
 Data: < 1y&#218;c           > 98 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000263DA7871B0, 16 bytes long.
 Data: <p1y&#218;c           > 70 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000263DA78BB60, 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 0x00000263DA787840, 16 bytes long.
 Data: < &#202;w&#218;c           > 18 CA 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000263DA78E290, 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 0x00000263DA787750, 16 bytes long.
 Data: <&#240;&#201;w&#218;c           > F0 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000263DA7876B0, 16 bytes long.
 Data: <&#200;&#201;w&#218;c           > C8 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000263DA7870C0, 16 bytes long.
 Data: <&#160;&#201;w&#218;c           > A0 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000263DA786EE0, 16 bytes long.
 Data: <x&#201;w&#218;c           > 78 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000263DA7914F0, 16 bytes long.
 Data: <P&#201;w&#218;c           > 50 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000263DA791A40, 16 bytes long.
 Data: <(&#201;w&#218;c           > 28 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000263DA78E710, 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 0x00000263DA791360, 16 bytes long.
 Data: < &#201;w&#218;c           > 00 C9 77 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000263DA77C900, 320 bytes long.
 Data: <` y&#218;c    &#231;x&#218;c   > 60 13 79 DA 63 02 00 00 10 E7 78 DA 63 02 00 00 
{267} normal block at 0x00000263DA7919F0, 16 bytes long.
 Data: <P1y&#218;c           > 50 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000263DA7919A0, 16 bytes long.
 Data: <(1y&#218;c           > 28 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000263DA78E590, 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 0x00000263DA7914A0, 16 bytes long.
 Data: < 1y&#218;c           > 00 31 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000263DA78E650, 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 0x00000263DA791950, 16 bytes long.
 Data: <H0y&#218;c           > 48 30 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000263DA7918B0, 16 bytes long.
 Data: < 0y&#218;c           > 20 30 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000263DA791810, 16 bytes long.
 Data: <&#248;/y&#218;c           > F8 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000263DA791860, 16 bytes long.
 Data: <&#208;/y&#218;c           > D0 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000263DA791680, 16 bytes long.
 Data: <&#168;/y&#218;c           > A8 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000263DA7915E0, 16 bytes long.
 Data: <&#128;/y&#218;c           > 80 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000263DA791590, 16 bytes long.
 Data: <&#192;&#184;x&#218;c           > C0 B8 78 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000263DA78B8C0, 40 bytes long.
 Data: <&#144; y&#218;c   &#192;_g&#220;c   > 90 15 79 DA 63 02 00 00 C0 5F 67 DC 63 02 00 00 
{253} normal block at 0x00000263DA7917C0, 16 bytes long.
 Data: <`/y&#218;c           > 60 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000263DA791900, 16 bytes long.
 Data: <8/y&#218;c           > 38 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000263DA78E230, 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 0x00000263DA791450, 16 bytes long.
 Data: < /y&#218;c           > 10 2F 79 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000263DA792F10, 992 bytes long.
 Data: <P y&#218;c   0&#226;x&#218;c   > 50 14 79 DA 63 02 00 00 30 E2 78 DA 63 02 00 00 
{85} normal block at 0x00000263DA78E410, 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 0x00000263DA787570, 16 bytes long.
 Data: <P&#184;x&#218;c           > 50 B8 78 DA 63 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000263DA78B850, 40 bytes long.
 Data: <pux&#218;c    &#228;x&#218;c   > 70 75 78 DA 63 02 00 00 10 E4 78 DA 63 02 00 00 
{62} normal block at 0x00000263DA786CB0, 16 bytes long.
 Data: <&#128;&#234;&#203;&#219;&#247;           > 80 EA CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000263DA786C60, 16 bytes long.
 Data: <@&#233;&#203;&#219;&#247;           > 40 E9 CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000263DA786F30, 16 bytes long.
 Data: <&#248;W&#200;&#219;&#247;           > F8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000263DA786E90, 16 bytes long.
 Data: <&#216;W&#200;&#219;&#247;           > D8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000263DA7872A0, 16 bytes long.
 Data: <P &#200;&#219;&#247;           > 50 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000263DA786D50, 16 bytes long.
 Data: <0 &#200;&#219;&#247;           > 30 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000263DA786DF0, 16 bytes long.
 Data: <&#224; &#200;&#219;&#247;           > E0 02 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000263DA787020, 16 bytes long.
 Data: <  &#200;&#219;&#247;           > 10 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000263DA786C10, 16 bytes long.
 Data: <p &#200;&#219;&#247;           > 70 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000263DA786FD0, 16 bytes long.
 Data: < &#192;&#198;&#219;&#247;           > 18 C0 C6 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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