Task 38627632

Name MCL1_RE_A24_A19_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND2391_0
Workunit 31577524
Created 24 Apr 2026, 12:38:15 UTC
Sent 24 Apr 2026, 12:43:15 UTC
Report deadline 29 Apr 2026, 12:43:15 UTC
Received 24 Apr 2026, 14:25:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 41 min 22 sec
CPU time 1 hours 41 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 535.12 MB
Peak swap size 12.98 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:44:11 (47856): wrapper (7.9.26016): starting
05:44:11 (47856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A19_0.pdb
QB_A24_A19_0.xml
QB_A24_A19.inpcrd
QB_A24_A19_input.yaml
QB_A24_A19.pdb
QB_A24_A19.prmtop
QB_A24_A19_sys.xml
run.bat
run.sh
05:44:12 (47856): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:44:12 (47856): 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\13\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\13\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
07:24:48 (47856): C:/Windows/system32/cmd.exe exited; CPU time 6068.703125
07:24:48 (47856): 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: 117134635 bytes.
Dumping objects ->
{3835200} normal block at 0x0000012964CC5330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000012964CC52C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x0000012964CC5170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x0000012964CC4ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x0000012964CC4E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x000001296697A420, 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) : {3835112} normal block at 0x0000012964CBDDE0, 8 bytes long.
 Data: <  &#198;d)   > 00 00 C6 64 29 01 00 00 
{3833961} normal block at 0x0000012964CBDCF0, 8 bytes long.
 Data: <0&#216;&#202;d)   > 30 D8 CA 64 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000012964CB0FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012964CB2730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000012964CC5C00, 16 bytes long.
 Data: <Xm&#204;d)           > 58 6D CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012964CC6920, 16 bytes long.
 Data: <0m&#204;d)           > 30 6D CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012964CBFAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000012964CC5E30, 16 bytes long.
 Data: < m&#204;d)           > 08 6D CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012964CC5A70, 16 bytes long.
 Data: <&#224;l&#204;d)           > E0 6C CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012964CC5B60, 16 bytes long.
 Data: <&#184;l&#204;d)           > B8 6C CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012964CC5DE0, 16 bytes long.
 Data: < l&#204;d)           > 90 6C CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012964CC5090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000012964CC5F70, 16 bytes long.
 Data: <h &#203;d)           > 68 08 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012964CBFF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000012964CC6560, 16 bytes long.
 Data: <@ &#203;d)           > 40 08 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012964CC6100, 16 bytes long.
 Data: <  &#203;d)           > 18 08 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012964CC6380, 16 bytes long.
 Data: <&#240; &#203;d)           > F0 07 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012964CC6880, 16 bytes long.
 Data: <&#200; &#203;d)           > C8 07 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012964CC6010, 16 bytes long.
 Data: <&#160; &#203;d)           > A0 07 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012964CC5D40, 16 bytes long.
 Data: <x &#203;d)           > 78 07 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012964CC0060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000012964CC6330, 16 bytes long.
 Data: <P &#203;d)           > 50 07 CB 64 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012964CB0750, 320 bytes long.
 Data: <0c&#204;d)   ` &#204;d)   > 30 63 CC 64 29 01 00 00 60 00 CC 64 29 01 00 00 
{276} normal block at 0x0000012964CC67E0, 16 bytes long.
 Data: <pl&#204;d)           > 70 6C CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012964CC66A0, 16 bytes long.
 Data: <Hl&#204;d)           > 48 6C CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012964CC0420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000012964CC62E0, 16 bytes long.
 Data: < l&#204;d)           > 20 6C CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012964CC03C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000012964CC68D0, 16 bytes long.
 Data: <hk&#204;d)           > 68 6B CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012964CC64C0, 16 bytes long.
 Data: <@k&#204;d)           > 40 6B CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012964CC6290, 16 bytes long.
 Data: < k&#204;d)           > 18 6B CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012964CC6600, 16 bytes long.
 Data: <&#240;j&#204;d)           > F0 6A CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012964CC6830, 16 bytes long.
 Data: <&#200;j&#204;d)           > C8 6A CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012964CC5BB0, 16 bytes long.
 Data: <&#160;j&#204;d)           > A0 6A CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012964CC60B0, 16 bytes long.
 Data: < T&#204;d)           > 10 54 CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012964CC5410, 40 bytes long.
 Data: <&#176;`&#204;d)    &#164;&#151;f)   > B0 60 CC 64 29 01 00 00 20 A4 97 66 29 01 00 00 
{262} normal block at 0x0000012964CC5CF0, 16 bytes long.
 Data: < j&#204;d)           > 80 6A CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012964CC5C50, 16 bytes long.
 Data: <Xj&#204;d)           > 58 6A CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012964CBFFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000012964CC66F0, 16 bytes long.
 Data: <0j&#204;d)           > 30 6A CC 64 29 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012964CC6A30, 992 bytes long.
 Data: <&#240;f&#204;d)   &#160;&#255;&#203;d)   > F0 66 CC 64 29 01 00 00 A0 FF CB 64 29 01 00 00 
{94} normal block at 0x0000012964CBFB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000012964CBD4D0, 16 bytes long.
 Data: <&#240;&#220;&#202;d)           > F0 DC CA 64 29 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000012964CADCF0, 40 bytes long.
 Data: <&#208;&#212;&#203;d)    &#251;&#203;d)   > D0 D4 CB 64 29 01 00 00 80 FB CB 64 29 01 00 00 
{71} normal block at 0x0000012964CBD700, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012964CBD2F0, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012964CBDB60, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012964CBD7A0, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012964CBD430, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012964CBDE30, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012964CBD6B0, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012964CBD5C0, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012964CBDBB0, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012964CBE240, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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