Task 38617854

Name p38_2_A22_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND3865_0
Workunit 31569443
Created 18 Apr 2026, 7:52:58 UTC
Sent 18 Apr 2026, 7:53:17 UTC
Report deadline 23 Apr 2026, 7:53:17 UTC
Received 19 Apr 2026, 3:28:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 5 hours 28 min 2 sec
CPU time 5 hours 28 min 2 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 713.05 MB
Peak swap size 14.33 GB
Peak disk usage 3.66 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:15:17 (20612): wrapper (7.9.26016): starting
01:15:17 (20612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
01:15:19 (20612): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:15:19 (20612): 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\74\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\74\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
06:27:09 (20612): C:/Windows/system32/cmd.exe exited; CPU time 19682.281250
06:27:09 (20612): 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: 248515931 bytes.
Dumping objects ->
{3835297} normal block at 0x000001A973CD13D0, 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 0x000001A973CD1D00, 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 0x000001A973CD1670, 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 0x000001A973CD1130, 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 0x000001A973CD0FE0, 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 0x000001A973F73740, 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 0x000001A973EC6410, 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 0x000001A9721D1A40, 8 bytes long.
 Data: <   r&#169;   > 00 00 13 72 A9 01 00 00 
{3834567} normal block at 0x000001A973EC6050, 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 0x000001A9721D1810, 8 bytes long.
 Data: <&#240;) r&#169;   > F0 29 1D 72 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001A9721D1ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9721BB540, 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 0x000001A9721C7700, 16 bytes long.
 Data: <82 r&#169;           > 38 32 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A9721C6CB0, 16 bytes long.
 Data: < 2 r&#169;           > 10 32 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A9721CE770, 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 0x000001A9721C7660, 16 bytes long.
 Data: <&#232;1 r&#169;           > E8 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9721C7110, 16 bytes long.
 Data: <&#192;1 r&#169;           > C0 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9721C70C0, 16 bytes long.
 Data: < 1 r&#169;           > 98 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9721C6C10, 16 bytes long.
 Data: <p1 r&#169;           > 70 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9721CBA10, 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 0x000001A9721C7610, 16 bytes long.
 Data: < &#202; r&#169;           > 18 CA 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9721CDF90, 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 0x000001A9721C6C60, 16 bytes long.
 Data: <&#240;&#201; r&#169;           > F0 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9721C78E0, 16 bytes long.
 Data: <&#200;&#201; r&#169;           > C8 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A9721C6B70, 16 bytes long.
 Data: <&#160;&#201; r&#169;           > A0 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A9721C7340, 16 bytes long.
 Data: <x&#201; r&#169;           > 78 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A9721D1720, 16 bytes long.
 Data: <P&#201; r&#169;           > 50 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A9721D1590, 16 bytes long.
 Data: <(&#201; r&#169;           > 28 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9721CDA50, 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 0x000001A9721D14F0, 16 bytes long.
 Data: < &#201; r&#169;           > 00 C9 1B 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9721BC900, 320 bytes long.
 Data: <&#240;  r&#169;   P&#218; r&#169;   > F0 14 1D 72 A9 01 00 00 50 DA 1C 72 A9 01 00 00 
{267} normal block at 0x000001A9721D14A0, 16 bytes long.
 Data: <P1 r&#169;           > 50 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A9721D1450, 16 bytes long.
 Data: <(1 r&#169;           > 28 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A9721CE590, 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 0x000001A9721D19F0, 16 bytes long.
 Data: < 1 r&#169;           > 00 31 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A9721CE290, 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 0x000001A9721D1360, 16 bytes long.
 Data: <H0 r&#169;           > 48 30 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A9721D17C0, 16 bytes long.
 Data: < 0 r&#169;           > 20 30 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A9721D1770, 16 bytes long.
 Data: <&#248;/ r&#169;           > F8 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A9721D19A0, 16 bytes long.
 Data: <&#208;/ r&#169;           > D0 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A9721D1950, 16 bytes long.
 Data: <&#168;/ r&#169;           > A8 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A9721D16D0, 16 bytes long.
 Data: <&#128;/ r&#169;           > 80 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A9721D1900, 16 bytes long.
 Data: <@&#188; r&#169;           > 40 BC 1C 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A9721CBC40, 40 bytes long.
 Data: <   r&#169;   @7&#247;s&#169;   > 00 19 1D 72 A9 01 00 00 40 37 F7 73 A9 01 00 00 
{253} normal block at 0x000001A9721D18B0, 16 bytes long.
 Data: <`/ r&#169;           > 60 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A9721D1860, 16 bytes long.
 Data: <8/ r&#169;           > 38 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A9721CDC30, 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 0x000001A9721D1540, 16 bytes long.
 Data: < / r&#169;           > 10 2F 1D 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001A9721D2F10, 992 bytes long.
 Data: <@  r&#169;   0&#220; r&#169;   > 40 15 1D 72 A9 01 00 00 30 DC 1C 72 A9 01 00 00 
{85} normal block at 0x000001A9721CE710, 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 0x000001A9721C69E0, 16 bytes long.
 Data: <`&#187; r&#169;           > 60 BB 1C 72 A9 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001A9721CBB60, 40 bytes long.
 Data: <&#224;i r&#169;    &#231; r&#169;   > E0 69 1C 72 A9 01 00 00 10 E7 1C 72 A9 01 00 00 
{62} normal block at 0x000001A9721C7070, 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 0x000001A9721C76B0, 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 0x000001A9721C72A0, 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 0x000001A9721C6FD0, 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 0x000001A9721C6E90, 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 0x000001A9721C77F0, 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 0x000001A9721C75C0, 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 0x000001A9721C6E40, 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 0x000001A9721C6990, 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 0x000001A9721C7250, 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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