Task 38625344
| Name | MCL1_A16_A04_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND5497_1 |
| Workunit | 31570110 |
| Created | 23 Apr 2026, 14:36:04 UTC |
| Sent | 23 Apr 2026, 14:36:11 UTC |
| Report deadline | 28 Apr 2026, 14:36:11 UTC |
| Received | 23 Apr 2026, 18:44:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 549502 |
| Run time | 4 hours 1 min 46 sec |
| CPU time | 3 hours 23 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,073.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 479.10 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:42:56 (20560): wrapper (7.9.26016): starting
07:42:56 (20560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
07:42:57 (20560): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:42:57 (20560): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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
11:43:00 (20560): C:/Windows/system32/cmd.exe exited; CPU time 12221.125000
11:43:00 (20560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 231185787 bytes.
Dumping objects ->
{3835222} normal block at 0x00000241BEDB4E40, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x00000241BEDB4EB0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x00000241BEDB4CF0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835189} normal block at 0x00000241BEDB5380, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x00000241BEDB5310, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835147} normal block at 0x00000241C0A9BCB0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x00000241C0AAEAD0, 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) : {3835133} normal block at 0x00000241BEDADD30, 8 bytes long.
Data: < !¿A > 00 00 21 BF 41 02 00 00
{3834530} normal block at 0x00000241C0AAEEF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x00000241BEDAD330, 8 bytes long.
Data: <°ØÙ¾A > B0 D8 D9 BE 41 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000241BEDA11A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000241BEDA1A30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000241BEDB6710, 16 bytes long.
Data: <èkÛ¾A > E8 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000241BEDB6580, 16 bytes long.
Data: <ÀkÛ¾A > C0 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000241BEDB1190, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000241BEDB6350, 16 bytes long.
Data: < kÛ¾A > 98 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000241BEDB5F40, 16 bytes long.
Data: <pkÛ¾A > 70 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000241BEDB6530, 16 bytes long.
Data: <HkÛ¾A > 48 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000241BEDB6260, 16 bytes long.
Data: < kÛ¾A > 20 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000241BEDB4DD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000241BEDB5F90, 16 bytes long.
Data: < ôÙ¾A > 08 F4 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000241BEDB1C10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000241BEDB5950, 16 bytes long.
Data: <àóÙ¾A > E0 F3 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000241BEDB6210, 16 bytes long.
Data: <¸óÙ¾A > B8 F3 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000241BEDB5B30, 16 bytes long.
Data: < óÙ¾A > 90 F3 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000241BEDB6300, 16 bytes long.
Data: <hóÙ¾A > 68 F3 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000241BEDB60D0, 16 bytes long.
Data: <@óÙ¾A > 40 F3 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000241BEDB5EF0, 16 bytes long.
Data: < óÙ¾A > 18 F3 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000241BEDB1BB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000241BEDB6620, 16 bytes long.
Data: <ðòÙ¾A > F0 F2 D9 BE 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000241BED9F2F0, 320 bytes long.
Data: < fÛ¾A ° Û¾A > 20 66 DB BE 41 02 00 00 B0 1B DB BE 41 02 00 00
{270} normal block at 0x00000241BEDB5EA0, 16 bytes long.
Data: < kÛ¾A > 00 6B DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000241BEDB61C0, 16 bytes long.
Data: <ØjÛ¾A > D8 6A DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000241BEDB11F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000241BEDB6170, 16 bytes long.
Data: <°jÛ¾A > B0 6A DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000241BEDB1670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000241BEDB59A0, 16 bytes long.
Data: <øiÛ¾A > F8 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000241BEDB5AE0, 16 bytes long.
Data: <ÐiÛ¾A > D0 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000241BEDB5BD0, 16 bytes long.
Data: <¨iÛ¾A > A8 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000241BEDB5CC0, 16 bytes long.
Data: < iÛ¾A > 80 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000241BEDB5900, 16 bytes long.
Data: <XiÛ¾A > 58 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000241BEDB6030, 16 bytes long.
Data: <0iÛ¾A > 30 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000241BEDB5E50, 16 bytes long.
Data: < PÛ¾A > 00 50 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000241BEDB5000, 40 bytes long.
Data: <P^Û¾A °¼©ÀA > 50 5E DB BE 41 02 00 00 B0 BC A9 C0 41 02 00 00
{256} normal block at 0x00000241BEDB66C0, 16 bytes long.
Data: < iÛ¾A > 10 69 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000241BEDB5A90, 16 bytes long.
Data: <èhÛ¾A > E8 68 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000241BEDB1070, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000241BEDB5C20, 16 bytes long.
Data: <ÀhÛ¾A > C0 68 DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000241BEDB68C0, 992 bytes long.
Data: < \Û¾A p Û¾A > 20 5C DB BE 41 02 00 00 70 10 DB BE 41 02 00 00
{88} normal block at 0x00000241BEDB0E30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000241BEDAD880, 16 bytes long.
Data: <à Û¾A > E0 0C DB BE 41 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000241BEDB0CE0, 40 bytes long.
Data: < ØÚ¾A 0 Û¾A > 80 D8 DA BE 41 02 00 00 30 0E DB BE 41 02 00 00
{65} normal block at 0x00000241BEDADC90, 16 bytes long.
Data: < ê Á÷ > 80 EA 81 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000241BEDAD290, 16 bytes long.
Data: <@é Á÷ > 40 E9 81 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000241BEDAE1E0, 16 bytes long.
Data: <øW~Á÷ > F8 57 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000241BEDAD8D0, 16 bytes long.
Data: <ØW~Á÷ > D8 57 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000241BEDADF10, 16 bytes long.
Data: <P ~Á÷ > 50 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000241BEDAD9C0, 16 bytes long.
Data: <0 ~Á÷ > 30 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000241BEDAE190, 16 bytes long.
Data: <à ~Á÷ > E0 02 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000241BEDAD650, 16 bytes long.
Data: < ~Á÷ > 10 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000241BEDAD2E0, 16 bytes long.
Data: <p ~Á÷ > 70 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000241BEDAD7E0, 16 bytes long.
Data: < À|Á÷ > 18 C0 7C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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