Task 38624438

Name p38_2_A26_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND3778_0
Workunit 31574821
Created 22 Apr 2026, 23:44:55 UTC
Sent 22 Apr 2026, 23:44:58 UTC
Report deadline 27 Apr 2026, 23:44:58 UTC
Received 23 Apr 2026, 4:04:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 19 min 48 sec
CPU time 4 hours 23 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.29 MB
Peak swap size 10.00 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:45:53 (12932): wrapper (7.9.26016): starting
01:45:53 (12932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
01:45:54 (12932): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:45:54 (12932): 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 'X:\BOINC_Data\02_9002\slots\0\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 'X:\BOINC_Data\02_9002\slots\0\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
06:03:47 (12932): C:/Windows/system32/cmd.exe exited; CPU time 15784.718750
06:03:47 (12932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 263658863 bytes.
Dumping objects ->
{3835650} normal block at 0x000001A8204F5350, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000001A8204F4D30, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000001A81E7A54F0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000001A81E7A52C0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000001A81E7A53A0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000001A820465CB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000001A820478F10, 195 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) : {3835561} normal block at 0x000001A81E79AB80, 8 bytes long.
 Data: <  &#182; &#168;   > 00 00 B6 1E A8 01 00 00 
{3834735} normal block at 0x000001A820479410, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001A81E79B210, 8 bytes long.
 Data: < &#220;x &#168;   > 10 DC 78 1E A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A81E791B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A81E791D90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A81E7A6620, 16 bytes long.
 Data: <&#248;oz &#168;           > F8 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A81E7A6710, 16 bytes long.
 Data: <&#208;oz &#168;           > D0 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A81E79FFE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A81E7A6C10, 16 bytes long.
 Data: <&#168;oz &#168;           > A8 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A81E7A6BC0, 16 bytes long.
 Data: < oz &#168;           > 80 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A81E7A5E50, 16 bytes long.
 Data: <Xoz &#168;           > 58 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A81E7A6B70, 16 bytes long.
 Data: <0oz &#168;           > 30 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A81E7A5560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A81E7A6530, 16 bytes long.
 Data: <( y &#168;           > 28 03 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A81E7A0280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A81E7A5EF0, 16 bytes long.
 Data: <  y &#168;           > 00 03 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A81E7A6850, 16 bytes long.
 Data: <&#216; y &#168;           > D8 02 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A81E7A6AD0, 16 bytes long.
 Data: <&#176; y &#168;           > B0 02 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A81E7A6A80, 16 bytes long.
 Data: <  y &#168;           > 88 02 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A81E7A6030, 16 bytes long.
 Data: <` y &#168;           > 60 02 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A81E7A5F90, 16 bytes long.
 Data: <8 y &#168;           > 38 02 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A81E79FF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A81E7A6670, 16 bytes long.
 Data: <  y &#168;           > 10 02 79 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A81E790210, 320 bytes long.
 Data: <pfz &#168;    &#255;y &#168;   > 70 66 7A 1E A8 01 00 00 20 FF 79 1E A8 01 00 00 
{274} normal block at 0x000001A81E7A68F0, 16 bytes long.
 Data: < oz &#168;           > 10 6F 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A81E7A63F0, 16 bytes long.
 Data: <&#232;nz &#168;           > E8 6E 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A81E7A0520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A81E7A5E00, 16 bytes long.
 Data: <&#192;nz &#168;           > C0 6E 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A81E79F980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A81E7A69E0, 16 bytes long.
 Data: < nz &#168;           > 08 6E 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A81E7A6940, 16 bytes long.
 Data: <&#224;mz &#168;           > E0 6D 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A81E7A5DB0, 16 bytes long.
 Data: <&#184;mz &#168;           > B8 6D 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A81E7A5EA0, 16 bytes long.
 Data: < mz &#168;           > 90 6D 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A81E7A6800, 16 bytes long.
 Data: <hmz &#168;           > 68 6D 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A81E7A61C0, 16 bytes long.
 Data: <@mz &#168;           > 40 6D 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A81E7A5D60, 16 bytes long.
 Data: < Qz &#168;           > 00 51 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A81E7A5100, 40 bytes long.
 Data: <`]z &#168;   &#176;\F &#168;   > 60 5D 7A 1E A8 01 00 00 B0 5C 46 20 A8 01 00 00 
{260} normal block at 0x000001A81E7A67B0, 16 bytes long.
 Data: < mz &#168;           > 20 6D 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A81E7A6990, 16 bytes long.
 Data: <&#248;lz &#168;           > F8 6C 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A81E79FEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A81E7A60D0, 16 bytes long.
 Data: <&#208;lz &#168;           > D0 6C 7A 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A81E7A6CD0, 992 bytes long.
 Data: <&#208;`z &#168;   &#192;&#254;y &#168;   > D0 60 7A 1E A8 01 00 00 C0 FE 79 1E A8 01 00 00 
{92} normal block at 0x000001A81E7A0340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A81E79B170, 16 bytes long.
 Data: <&#224;&#215;x &#168;           > E0 D7 78 1E A8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A81E78D7E0, 40 bytes long.
 Data: <p&#177;y &#168;   @ z &#168;   > 70 B1 79 1E A8 01 00 00 40 03 7A 1E A8 01 00 00 
{69} normal block at 0x000001A81E79B530, 16 bytes long.
 Data: < &#234;&#196;&#165;&#247;           > 80 EA C4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A81E79ACC0, 16 bytes long.
 Data: <@&#233;&#196;&#165;&#247;           > 40 E9 C4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A81E79B120, 16 bytes long.
 Data: <&#248;W&#193;&#165;&#247;           > F8 57 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A81E79AC70, 16 bytes long.
 Data: <&#216;W&#193;&#165;&#247;           > D8 57 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A81E79B080, 16 bytes long.
 Data: <P &#193;&#165;&#247;           > 50 04 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A81E79AA90, 16 bytes long.
 Data: <0 &#193;&#165;&#247;           > 30 04 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A81E79B4E0, 16 bytes long.
 Data: <&#224; &#193;&#165;&#247;           > E0 02 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A81E79B940, 16 bytes long.
 Data: <  &#193;&#165;&#247;           > 10 04 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A81E79B670, 16 bytes long.
 Data: <p &#193;&#165;&#247;           > 70 04 C1 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A81E79B1C0, 16 bytes long.
 Data: < &#192;&#191;&#165;&#247;           > 18 C0 BF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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