Task 38629339

Name MCL1_RE_A24_A28_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND3275_0
Workunit 31578829
Created 25 Apr 2026, 3:12:06 UTC
Sent 25 Apr 2026, 3:12:42 UTC
Report deadline 30 Apr 2026, 3:12:42 UTC
Received 25 Apr 2026, 11:48:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 3 hours 59 min 9 sec
CPU time 3 hours 43 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.70 MB
Peak swap size 8.15 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
09:49:58 (27656): wrapper (7.9.26016): starting
09:49:58 (27656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A28_0.pdb
QB_A24_A28_0.xml
QB_A24_A28.inpcrd
QB_A24_A28_input.yaml
QB_A24_A28.pdb
QB_A24_A28.prmtop
QB_A24_A28_sys.xml
run.bat
run.sh
09:49:59 (27656): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:49:59 (27656): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
13:47:28 (27656): C:/Windows/system32/cmd.exe exited; CPU time 13390.875000
13:47:28 (27656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 298341385 bytes.
Dumping objects ->
{3835307} normal block at 0x0000014536677FC0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000014538406930, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000014538407650, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000014538406330, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000014538406A50, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000014536678730, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x00000145383CFAF0, 102 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) : {3835218} normal block at 0x0000014536649090, 8 bytes long.
 Data: <   8E   > 00 00 16 38 45 01 00 00 
{3834570} normal block at 0x00000145383CF830, 102 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 0x0000014536649040, 8 bytes long.
 Data: < &#166;@8E   > 20 A6 40 38 45 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014536653370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000145366542B0, 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 0x0000014536654F40, 16 bytes long.
 Data: <HXe6E           > 48 58 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014536654EA0, 16 bytes long.
 Data: < Xe6E           > 20 58 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001453664D830, 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 0x0000014536654AE0, 16 bytes long.
 Data: <&#248;We6E           > F8 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014536654E50, 16 bytes long.
 Data: <&#208;We6E           > D0 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000145366544F0, 16 bytes long.
 Data: <&#168;We6E           > A8 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014536654DB0, 16 bytes long.
 Data: < We6E           > 80 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001453664F7D0, 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 0x0000014536654A40, 16 bytes long.
 Data: <HBe6E           > 48 42 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001453664DB90, 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 0x00000145366544A0, 16 bytes long.
 Data: < Be6E           > 20 42 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000145366549F0, 16 bytes long.
 Data: <&#248;Ae6E           > F8 41 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000145366543B0, 16 bytes long.
 Data: <&#208;Ae6E           > D0 41 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014536654D10, 16 bytes long.
 Data: <&#168;Ae6E           > A8 41 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014536654770, 16 bytes long.
 Data: < Ae6E           > 80 41 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014536654720, 16 bytes long.
 Data: <XAe6E           > 58 41 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001453664E0D0, 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 0x00000145366550D0, 16 bytes long.
 Data: <0Ae6E           > 30 41 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014536654130, 320 bytes long.
 Data: <&#208;Pe6E   &#208;&#224;d6E   > D0 50 65 36 45 01 00 00 D0 E0 64 36 45 01 00 00 
{274} normal block at 0x0000014536654A90, 16 bytes long.
 Data: <`We6E           > 60 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014536654450, 16 bytes long.
 Data: <8We6E           > 38 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001453664D410, 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 0x0000014536654B80, 16 bytes long.
 Data: < We6E           > 10 57 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001453664D290, 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 0x0000014536655300, 16 bytes long.
 Data: <XVe6E           > 58 56 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014536655210, 16 bytes long.
 Data: <0Ve6E           > 30 56 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014536654CC0, 16 bytes long.
 Data: < Ve6E           > 08 56 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014536654B30, 16 bytes long.
 Data: <&#224;Ue6E           > E0 55 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014536654400, 16 bytes long.
 Data: <&#184;Ue6E           > B8 55 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000145366549A0, 16 bytes long.
 Data: < Ue6E           > 90 55 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014536654950, 16 bytes long.
 Data: <`&#247;d6E           > 60 F7 64 36 45 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001453664F760, 40 bytes long.
 Data: <PIe6E   0&#135;g6E   > 50 49 65 36 45 01 00 00 30 87 67 36 45 01 00 00 
{260} normal block at 0x00000145366547C0, 16 bytes long.
 Data: <pUe6E           > 70 55 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014536654900, 16 bytes long.
 Data: <HUe6E           > 48 55 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001453664D6B0, 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 0x00000145366548B0, 16 bytes long.
 Data: < Ue6E           > 20 55 65 36 45 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014536655520, 992 bytes long.
 Data: <&#176;He6E   &#176;&#214;d6E   > B0 48 65 36 45 01 00 00 B0 D6 64 36 45 01 00 00 
{92} normal block at 0x000001453664D530, 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 0x00000145366489B0, 16 bytes long.
 Data: < &#246;d6E           > 80 F6 64 36 45 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001453664F680, 40 bytes long.
 Data: <&#176;&#137;d6E   0&#213;d6E   > B0 89 64 36 45 01 00 00 30 D5 64 36 45 01 00 00 
{69} normal block at 0x0000014536648C30, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014536648A50, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014536648D20, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014536648B40, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014536648F50, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014536649360, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000145366492C0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014536648F00, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000145366487D0, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014536648AF0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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