Task 38623290

Name p38_2_A27_A17_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND4327_0
Workunit 31573923
Created 21 Apr 2026, 9:43:41 UTC
Sent 21 Apr 2026, 9:43:45 UTC
Report deadline 26 Apr 2026, 9:43:45 UTC
Received 22 Apr 2026, 5:54:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651931
Run time 8 hours 21 min 43 sec
CPU time 7 hours 42 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,305.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.18 MB
Peak swap size 6.87 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:21:49 (24244): wrapper (7.9.26016): starting
06:21:49 (24244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
06:21:55 (24244): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:55 (24244): 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\9\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\9\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
14:52:21 (24244): C:/Windows/system32/cmd.exe exited; CPU time 27730.390625
14:52:21 (24244): 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: 680308303 bytes.
Dumping objects ->
{3835680} normal block at 0x000001D56066A070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835669} normal block at 0x000001D5606695F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835658} normal block at 0x000001D560645670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835647} normal block at 0x000001D5606454B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001D5606456E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835605} normal block at 0x000001D562587900, 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) : {3835592} normal block at 0x000001D56063D710, 8 bytes long.
 Data: <  &#174;`&#213;   > 00 00 AE 60 D5 01 00 00 
{3834065} normal block at 0x000001D56063E110, 8 bytes long.
 Data: <  Ib&#213;   > A0 EA 49 62 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D560630EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D5606322B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D560646530, 16 bytes long.
 Data: <Hkd`&#213;           > 48 6B 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D5606461C0, 16 bytes long.
 Data: < kd`&#213;           > 20 6B 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D560640E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D560645A90, 16 bytes long.
 Data: < jd`&#213;           > F8 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D560645E00, 16 bytes long.
 Data: <&#208;jd`&#213;           > D0 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D560645BD0, 16 bytes long.
 Data: <&#168;jd`&#213;           > A8 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D5606464E0, 16 bytes long.
 Data: < jd`&#213;           > 80 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D560645750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D560645E50, 16 bytes long.
 Data: <  d`&#213;           > E8 0A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D560641410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D560646710, 16 bytes long.
 Data: <&#192; d`&#213;           > C0 0A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D560646490, 16 bytes long.
 Data: <  d`&#213;           > 98 0A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D5606465D0, 16 bytes long.
 Data: <p d`&#213;           > 70 0A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D560645900, 16 bytes long.
 Data: <H d`&#213;           > 48 0A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5606459F0, 16 bytes long.
 Data: <  d`&#213;           > 20 0A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D560646440, 16 bytes long.
 Data: < 	d`&#213;           > F8 09 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D560640C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D560645B80, 16 bytes long.
 Data: <&#208;	d`&#213;           > D0 09 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D5606409D0, 320 bytes long.
 Data: < [d`&#213;   0 d`&#213;   > 80 5B 64 60 D5 01 00 00 30 0C 64 60 D5 01 00 00 
{278} normal block at 0x000001D5606459A0, 16 bytes long.
 Data: <`jd`&#213;           > 60 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D5606458B0, 16 bytes long.
 Data: <8jd`&#213;           > 38 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5606410B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D560646170, 16 bytes long.
 Data: < jd`&#213;           > 10 6A 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D560641830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D560645DB0, 16 bytes long.
 Data: <Xid`&#213;           > 58 69 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D560646120, 16 bytes long.
 Data: <0id`&#213;           > 30 69 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5606463F0, 16 bytes long.
 Data: < id`&#213;           > 08 69 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D5606463A0, 16 bytes long.
 Data: < hd`&#213;           > E0 68 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D560645EF0, 16 bytes long.
 Data: <&#184;hd`&#213;           > B8 68 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D560645B30, 16 bytes long.
 Data: < hd`&#213;           > 90 68 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D560646350, 16 bytes long.
 Data: <0Qd`&#213;           > 30 51 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D560645130, 40 bytes long.
 Data: <Pcd`&#213;    yXb&#213;   > 50 63 64 60 D5 01 00 00 00 79 58 62 D5 01 00 00 
{264} normal block at 0x000001D560645FE0, 16 bytes long.
 Data: <phd`&#213;           > 70 68 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D560646620, 16 bytes long.
 Data: <Hhd`&#213;           > 48 68 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D560641590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D560646080, 16 bytes long.
 Data: < hd`&#213;           > 20 68 64 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D560646820, 992 bytes long.
 Data: < `d`&#213;     d`&#213;   > 80 60 64 60 D5 01 00 00 90 15 64 60 D5 01 00 00 
{96} normal block at 0x000001D5606413B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D56063DDF0, 16 bytes long.
 Data: <&#208;&#216;b`&#213;           > D0 D8 62 60 D5 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D56062D8D0, 40 bytes long.
 Data: < &#221;c`&#213;   &#176; d`&#213;   > F0 DD 63 60 D5 01 00 00 B0 13 64 60 D5 01 00 00 
{71} normal block at 0x000001D56063D620, 16 bytes long.
 Data: <  &#204;=            > 80 EA CC 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D56063DF30, 16 bytes long.
 Data: <@ &#204;=            > 40 E9 CC 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D56063D7B0, 16 bytes long.
 Data: < W&#201;=            > F8 57 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D56063D580, 16 bytes long.
 Data: <&#216;W&#201;=            > D8 57 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D56063D6C0, 16 bytes long.
 Data: <P &#201;=            > 50 04 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D56063D4E0, 16 bytes long.
 Data: <0 &#201;=            > 30 04 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D56063DF80, 16 bytes long.
 Data: <  &#201;=            > E0 02 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D56063D210, 16 bytes long.
 Data: <  &#201;=            > 10 04 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D56063DC60, 16 bytes long.
 Data: <p &#201;=            > 70 04 C9 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D56063DE90, 16 bytes long.
 Data: < &#192;&#199;=            > 18 C0 C7 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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